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

• ChemBase ID: 203389
• Molecular Formular: C30H31NO5
• Molecular Mass: 485.57084
• Monoisotopic Mass: 485.2202231
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C30H31NO5/c1-19-22(10-11-28(32)31-14-13-30(34)12-6-5-9-21(30)17-31)29(33)36-27-16-26-24(15-23(19)27)25(18-35-26)20-7-3-2-4-8-20/h2-4,7-8,15-16,18,21,34H,5-6,9-14,17H2,1H3/t21-,30-/m0/s1
• InChIKey: OSNVCLZPZVHEDO-JRPXNJEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259299
• PubChem CID: 16400715

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.075279
• LogD (pH = 7.4): 4.0752835
• Log P: 4.0752835
• Molar Refractivity: 136.7497 cm^3
• Polarizability: 55.351326 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds