3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 203558
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)cccc3
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C25H27NO5/c1-16-21(10-9-19-18-7-2-3-8-20(18)24(28)31-23(16)19)30-15-22(27)26-13-12-25(29)11-5-4-6-17(25)14-26/h2-3,7-10,17,29H,4-6,11-15H2,1H3/t17-,25-/m0/s1
• InChIKey: HZWVSGUDWHUFOI-GKVSMKOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164259468
• PubChem CID: 11875784

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9807954
• LogD (pH = 7.4): 2.9807954
• Log P: 2.9807954
• Molar Refractivity: 116.2454 cm^3
• Polarizability: 46.173347 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