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

• ChemBase ID: 202774
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H31NO5/c1-15-18-7-9-20(29-3)16(2)22(18)30-23(27)19(15)8-10-21(26)25-13-12-24(28)11-5-4-6-17(24)14-25/h7,9,17,28H,4-6,8,10-14H2,1-3H3/t17-,24-/m0/s1
• InChIKey: HMJSGFOGJKBSHG-XDHUDOTRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258684
• PubChem CID: 11875668

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6246805
• LogD (pH = 7.4): 2.6246848
• Log P: 2.6246848
• Molar Refractivity: 114.2768 cm^3
• Polarizability: 44.304607 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