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

• ChemBase ID: 202376
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-15-18-7-6-17(28-2)13-20(18)29-22(26)19(15)8-9-21(25)24-12-11-23(27)10-4-3-5-16(23)14-24/h6-7,13,16,27H,3-5,8-12,14H2,1-2H3/t16-,23-/m0/s1
• InChIKey: PFTLRKTYYFZVAK-HJPURHCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258286
• PubChem CID: 11875622

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.111259
• LogD (pH = 7.4): 2.1112635
• Log P: 2.1112635
• Molar Refractivity: 109.2356 cm^3
• Polarizability: 42.54065 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds