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

• ChemBase ID: 202806
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-14-17-7-8-19(28-3)15(2)21(17)29-22(26)18(14)12-20(25)24-11-10-23(27)9-5-4-6-16(23)13-24/h7-8,16,27H,4-6,9-13H2,1-3H3/t16-,23-/m0/s1
• InChIKey: SVFILLKMUZNIAA-HJPURHCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258716
• PubChem CID: 11875669

CALCULATED PROPERTIES

• Acid pKa: 14.286511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.180116
• LogD (pH = 7.4): 2.1801162
• Log P: 2.1801162
• Molar Refractivity: 109.6758 cm^3
• Polarizability: 42.46693 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds