6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(3-methoxyphenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 203520
• Molecular Formular: C31H33NO6
• Molecular Mass: 515.59682
• Monoisotopic Mass: 515.23078778
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc(OC)ccc1)c2)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C31H33NO6/c1-19-23(9-10-29(33)32-13-12-31(35)11-4-3-7-21(31)17-32)30(34)38-28-16-27-25(15-24(19)28)26(18-37-27)20-6-5-8-22(14-20)36-2/h5-6,8,14-16,18,21,35H,3-4,7,9-13,17H2,1-2H3/t21-,31-/m0/s1
• InChIKey: ZDCJDJZJGOQERA-BGOLNKOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(3-methoxyphenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-3-(3-methoxyphenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164259430
• PubChem CID: 16400776

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9176078
• LogD (pH = 7.4): 3.917612
• Log P: 3.9176123
• Molar Refractivity: 143.2129 cm^3
• Polarizability: 57.857533 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds