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

• ChemBase ID: 203824
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)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)O
• InChI: InChI=1S/C23H29NO5/c1-14-17-6-8-19(25)15(2)21(17)29-22(27)18(14)7-9-20(26)24-12-11-23(28)10-4-3-5-16(23)13-24/h6,8,16,25,28H,3-5,7,9-13H2,1-2H3/t16-,23-/m0/s1
• InChIKey: BPXMFZBVPOADGH-HJPURHCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259734
• PubChem CID: 11875826

CALCULATED PROPERTIES

• Polarizability: 42.39658 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4779682
• LogD (pH = 7.4): 2.4182177
• Log P: 2.4787908
• Molar Refractivity: 109.7945 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds