7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 202616
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H27NO5/c25-21(24-11-10-23(27)9-2-1-4-15(23)13-24)14-28-16-7-8-18-17-5-3-6-19(17)22(26)29-20(18)12-16/h7-8,12,15,27H,1-6,9-11,13-14H2/t15-,23-/m0/s1
• InChIKey: RFGXLRUPPXILRS-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164258526
• PubChem CID: 11875641

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.001194
• LogD (pH = 7.4): 2.001194
• Log P: 2.001194
• Molar Refractivity: 107.2516 cm^3
• Polarizability: 41.81812 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds