3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 203431
• Molecular Formular: C31H34ClNO7
• Molecular Mass: 568.05716
• Monoisotopic Mass: 567.20238011
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc2c(c1)OCO2)Cl)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)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C31H34ClNO7/c1-18-22-6-8-25(37-16-20-13-26-27(14-24(20)32)39-17-38-26)19(2)29(22)40-30(35)23(18)7-9-28(34)33-12-11-31(36)10-4-3-5-21(31)15-33/h6,8,13-14,21,36H,3-5,7,9-12,15-17H2,1-2H3/t21-,31-/m0/s1
• InChIKey: FUQYKEVKCVXGJJ-BGOLNKOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259341
• PubChem CID: 16400738

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5764318
• LogD (pH = 7.4): 4.576436
• Log P: 4.576436
• Molar Refractivity: 149.4611 cm^3
• Polarizability: 58.268173 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds