(3aR,5S,6S,7aS)-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 727160
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H27NO4/c1-22-11-15-5-12(3-4-18(15)23-2)8-19-9-13-6-16(20)17(21)7-14(13)10-19/h3-5,13-14,16-17,20-21H,6-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
• InChIKey: CDSCJHLOZNCXNR-FSDCSDTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[4-methoxy-3-(methoxymethyl)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0995386
• LogD (pH = 7.4): -0.3402561
• Log P: 0.7322805
• Molar Refractivity: 89.546 cm^3
• Polarizability: 35.09727 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -0.79
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5