6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 203841
• Molecular Formular: C31H33NO6
• Molecular Mass: 515.59682
• Monoisotopic Mass: 515.23078778
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(C)c(CC(=O)N3CC[C@@]4([C@H](C3)CCCC4)O)c(=O)oc1c2C
• InChI: InChI=1S/C31H33NO6/c1-18-23-14-25-26(20-7-6-9-22(13-20)36-3)17-37-28(25)19(2)29(23)38-30(34)24(18)15-27(33)32-12-11-31(35)10-5-4-8-21(31)16-32/h6-7,9,13-14,17,21,35H,4-5,8,10-12,15-16H2,1-3H3/t21-,31-/m0/s1
• InChIKey: WCRJUXONJMHLHI-BGOLNKOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-3-(3-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164259751
• PubChem CID: 16400958

CALCULATED PROPERTIES

• Acid pKa: 14.281027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9864647
• LogD (pH = 7.4): 3.986465
• Log P: 3.986465
• Molar Refractivity: 143.6531 cm^3
• Polarizability: 57.779823 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds