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

• ChemBase ID: 202525
• Molecular Formular: C30H35NO6
• Molecular Mass: 505.602
• Monoisotopic Mass: 505.24643785
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(OC)ccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H35NO6/c1-19-24-10-11-26(36-18-21-7-6-9-23(15-21)35-3)20(2)28(24)37-29(33)25(19)16-27(32)31-14-13-30(34)12-5-4-8-22(30)17-31/h6-7,9-11,15,22,34H,4-5,8,12-14,16-18H2,1-3H3/t22-,30-/m0/s1
• InChIKey: BSCVQOHXMYYUIK-CHJDUVSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258435
• PubChem CID: 16400208

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.746918
• LogD (pH = 7.4): 3.746918
• Log P: 3.746918
• Molar Refractivity: 140.7516 cm^3
• Polarizability: 54.563488 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds