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

• ChemBase ID: 202828
• Molecular Formular: C30H31NO5
• Molecular Mass: 485.57084
• Monoisotopic Mass: 485.2202231
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C30H31NO5/c1-18-22-14-24-25(20-8-4-3-5-9-20)17-35-27(24)19(2)28(22)36-29(33)23(18)15-26(32)31-13-12-30(34)11-7-6-10-21(30)16-31/h3-5,8-9,14,17,21,34H,6-7,10-13,15-16H2,1-2H3/t21-,30-/m0/s1
• InChIKey: XDXQVCUGAVVYSQ-JRPXNJEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258738
• PubChem CID: 16400382

CALCULATED PROPERTIES

• Acid pKa: 14.281027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.144136
• LogD (pH = 7.4): 4.1441364
• Log P: 4.1441364
• Molar Refractivity: 137.1899 cm^3
• Polarizability: 55.273 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds