(3aR,5S,6S,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 758465
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H25NO4/c1-23-16-2-3-19-13(5-16)4-12(11-24-19)8-20-9-14-6-17(21)18(22)7-15(14)10-20/h2-5,14-15,17-18,21-22H,6-11H2,1H3/t14-,15+,17-,18-/m0/s1
• InChIKey: CJJKRBMFDRXTBR-MVJTYMMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(6-methoxy-2H-chromen-3-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1764834
• LogD (pH = 7.4): -0.44923514
• Log P: 0.7899153
• Molar Refractivity: 92.5561 cm^3
• Polarizability: 36.033695 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -2.03
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3