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

• ChemBase ID: 203307
• Molecular Formular: C30H32ClNO7
• Molecular Mass: 554.03058
• Monoisotopic Mass: 553.18673005
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc2c(c1)OCO2)Cl)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(c2)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C30H32ClNO7/c1-18-22-6-5-21(36-16-19-12-26-27(14-24(19)31)38-17-37-26)13-25(22)39-29(34)23(18)7-8-28(33)32-11-10-30(35)9-3-2-4-20(30)15-32/h5-6,12-14,20,35H,2-4,7-11,15-17H2,1H3/t20-,30-/m0/s1
• InChIKey: VHDUYFRZGGJNDS-WRGVRERRSA-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-methyl-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-methylchromen-2-one

Database IDs

• PubChem SID: 164259217
• PubChem CID: 16400661

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.06301
• LogD (pH = 7.4): 4.0630145
• Log P: 4.063015
• Molar Refractivity: 144.4199 cm^3
• Polarizability: 56.506775 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