3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-(benzyloxy)-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 203192
• Molecular Formular: C30H35NO5
• Molecular Mass: 489.6026
• Monoisotopic Mass: 489.25152323
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccccc1)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)ccc(c2C)OCc1ccccc1
• InChI: InChI=1S/C30H35NO5/c1-20-24-11-13-26(35-19-22-8-4-3-5-9-22)21(2)28(24)36-29(33)25(20)12-14-27(32)31-17-16-30(34)15-7-6-10-23(30)18-31/h3-5,8-9,11,13,23,34H,6-7,10,12,14-19H2,1-2H3/t23-,30-/m0/s1
• InChIKey: XWJHVXOLYFNZRI-JHOBJCJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-(benzyloxy)-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-(benzyloxy)-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259102
• PubChem CID: 16400590

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3491535
• LogD (pH = 7.4): 4.349158
• Log P: 4.349158
• Molar Refractivity: 138.8894 cm^3
• Polarizability: 53.881546 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds