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

• ChemBase ID: 203476
• Molecular Formular: C29H29NO5
• Molecular Mass: 471.54426
• Monoisotopic Mass: 471.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C29H29NO5/c1-18-21-13-23-24(19-7-3-2-4-8-19)17-34-25(23)15-26(21)35-28(32)22(18)14-27(31)30-12-11-29(33)10-6-5-9-20(29)16-30/h2-4,7-8,13,15,17,20,33H,5-6,9-12,14,16H2,1H3/t20-,29-/m0/s1
• InChIKey: SMUHEIXGLOSHKL-WRONEBCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-5-methyl-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-methyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164259386
• PubChem CID: 16400760

CALCULATED PROPERTIES

• Acid pKa: 14.281564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6307147
• LogD (pH = 7.4): 3.630715
• Log P: 3.630715
• Molar Refractivity: 132.1487 cm^3
• Polarizability: 53.506706 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