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

• ChemBase ID: 202827
• Molecular Formular: C29H32ClNO5
• Molecular Mass: 510.02108
• Monoisotopic Mass: 509.19690081
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(Cl)ccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Clc1cccc(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H32ClNO5/c1-18-23-9-10-25(35-17-20-6-5-8-22(30)14-20)19(2)27(23)36-28(33)24(18)15-26(32)31-13-12-29(34)11-4-3-7-21(29)16-31/h5-6,8-10,14,21,34H,3-4,7,11-13,15-17H2,1-2H3/t21-,29-/m0/s1
• InChIKey: JMUUOWJPKJJPHW-LGGPFLRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258737
• PubChem CID: 16400381

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5086336
• LogD (pH = 7.4): 4.508634
• Log P: 4.508634
• Molar Refractivity: 139.0932 cm^3
• Polarizability: 53.91688 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds