C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-unus, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

product

C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-unus, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)

Basic notitia:


Product Detail

Product Tags

Corporalis proprietatibus

Key Physical Properties Precium Conditio
M. Pondus 528.55 -
Liquefactio Point (Experimentalis) 129.5-130 °C -
Fervens (Predicted) 688.2±65.0 °C Press: 760 Torr
Densitas (Predicted) 1.35±0.1 g/cm3 Temp: 20 °C;Press: 760 Torr
pKa (Predicta) 12.51±0.40 Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeric SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H] )(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI'
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36- 2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17; 24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI Key
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Alia nomina huic substantiae
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4 oxazolo[3,2-a] pyrimidin-6-unum (ACI);6H-Furo[2′,3′:4,5] oxazolo[3,2-a] pyrimidin-6-unum, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a -

tetrahydro-3-hydroxy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)

Experimentalis Properties

Properties praesto
Scelerisque

Scelerisque

Property Precium Conditio Source
Liquescens punctum 129.5-130 °C (1) CAS

(1) Szlenkier, Maurycy;Nucleosides, Nucleotides & Nucleic Acids, (2016), 35(8), 410-425, CAplus

Spectra Experimentalis

Spectra praesto
1H NMR
13C NMR
IR
Mass

Praedicta Properties

Properties praesto
Biological
Chemical
Density
Lipinski
Structure Related
Scelerisque

Biological

Property Precium Conditio Source
Bioconcentration Factor 1360 pH 1;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 2;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 3;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 4;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 5;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 6;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 7;Temp: 25 °C (1) ACD

 

Property Precium Conditio Source
Bioconcentration Factor 1360 pH 8;Temp: 25 °C (1) ACD
Bioconcentration Factor 1360 pH 9;Temp: 25 °C (1) ACD
Bioconcentration Factor 1350 pH 10;Temp: 25 °C (1) ACD

 (1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Chemical

Property Precium Conditio Source
Koc 6080 pH 1;Temp: 25 °C (1) ACD
Koc 6080 pH 2;Temp: 25 °C (1) ACD
Koc 6080 pH 3;Temp: 25 °C (1) ACD
Koc 6080 pH 4;Temp: 25 °C (1) ACD
Koc 6080 pH 5;Temp: 25 °C (1) ACD
Koc 6080 pH 6;Temp: 25 °C (1) ACD
Koc 6080 pH 7;Temp: 25 °C (1) ACD
Koc 6080 pH 8;Temp: 25 °C (1) ACD
Koc 6070 pH 9;Temp: 25 °C (1) ACD
Koc 6060 pH 10;Temp: 25 °C (1) ACD
logD 4.42 pH 1;Temp: 25 °C (1) ACD
logD 4.42 pH 2;Temp: 25 °C (1) ACD
logD 4.42 pH 3;Temp: 25 °C (1) ACD
logD 4.42 pH 4;Temp: 25 °C (1) ACD
logD 4.42 pH 5;Temp: 25 °C (1) ACD
logD 4.42 pH 6;Temp: 25 °C (1) ACD
logD 4.42 pH 7;Temp: 25 °C (1) ACD
logD 4.42 pH 8;Temp: 25 °C (1) ACD
logD 4.42 pH 9;Temp: 25 °C (1) ACD
logD 4.42 pH 10;Temp: 25 °C (1) ACD
logP 4.424±0.618 Temp: 25 °C (1) ACD
Missa Solubilitas intrinseca 5.8 x 10-4 g/L Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 1;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 2;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 3;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 4;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 5;Temp: 25 °C (1) ACD

 

Property Precium Conditio Source
Missa Solubilitas 5.8 x 10-4 g/L pH 6;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 7;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 8;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 9;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L pH 10;Temp: 25 °C (1) ACD
Missa Solubilitas 5.8 x 10-4 g/L Aquam gratuitam pH 7.00;Temp: 25 °C (1) ACD
Molares Intrinsicas Solubility 1.1 x 10-6 mol/L Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 1;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 2;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 3;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 4;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 5;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 6;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 7;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 8;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 9;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L pH 10;Temp: 25 °C (1) ACD
Molares Solubility 1.1 x 10-6 mol/L Aquam gratuitam pH 7.00;Temp: 25 °C (1) ACD
M. Pondus 528.55
pKa 12.51±0.40 Most acidic Temp: 25 °C (1) ACD
pKa -4.70±0.60 Most Basic Temp: 25 °C (1) ACD
Vapor Pressura 6.91 x 10-20 Torr Temp: 25 °C (1) ACD

 (1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Density

Property Precium Conditio Source
Density 1.35±0.1 g/cm3 Temp: 20 °C;Press: 760 Torr (1) ACD
Molar Volume 389.8±7.0 cm3/mol Temp: 20 °C;Press: 760 Torr (1) ACD

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Property Precium Conditio Source
Sponte rotatable vincula 9 (1) ACD

 

Property Precium Conditio Source
H. Acceptores 9 (1) ACD
H Donors 1 (1) ACD
H Donor/Acceptor Sum 10 (1) ACD
logP 4.424±0.618 Temp: 25 °C (1) ACD
M. Pondus 528.55

 (1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Structure Related

Property Precium

Conditio

Source
Superficies Polar Area 991 A2 (1) ACD

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Scelerisque

Property Precium Conditio Source
Ferveret 688.2±65.0 °C Press: 760 Torr (1) ACD
Enthalpy of Vaporization 105.96±3.0 kJ/mol Press: 760 Torr (1) ACD
Mico punctum 370.0±34.3 °C (1) ACD

(1) Calculata per Progressionem Chemiae Provectus (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Praedicta Spectra

Spectra praesto
1H NMR
13C NMR


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