9-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 202950
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H29NO5/c1-15-11-19(22-17-6-4-7-18(17)23(27)30-20(22)12-15)29-14-21(26)25-10-9-24(28)8-3-2-5-16(24)13-25/h11-12,16,28H,2-10,13-14H2,1H3/t16-,24-/m0/s1
• InChIKey: KDUJSSHYNJDDIY-FYSMJZIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164258860
• PubChem CID: 11875696

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5146153
• Log P: 2.5146153
• Molar Refractivity: 112.2928 cm^3
• Polarizability: 43.5815 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.466871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5146153

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds