3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-2-chloro-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 202749
• Molecular Formular: C24H28ClNO5
• Molecular Mass: 445.93582
• Monoisotopic Mass: 445.16560068
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)Cl)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
• InChI: InChI=1S/C24H28ClNO5/c25-19-11-18-16-6-1-2-7-17(16)23(28)31-20(18)12-21(19)30-14-22(27)26-10-9-24(29)8-4-3-5-15(24)13-26/h11-12,15,29H,1-10,13-14H2/t15-,24-/m0/s1
• InChIKey: IWUZQZGLZRNHSL-OWJWWREXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-2-chloro-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-2-chloro-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164258659
• PubChem CID: 16400332

CALCULATED PROPERTIES

• Acid pKa: 14.46686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0498073
• LogD (pH = 7.4): 3.0498073
• Log P: 3.0498073
• Molar Refractivity: 116.6574 cm^3
• Polarizability: 45.572105 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