7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 203553
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)CCC3
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H29NO5/c1-15-20(9-8-18-17-6-4-7-19(17)23(27)30-22(15)18)29-14-21(26)25-12-11-24(28)10-3-2-5-16(24)13-25/h8-9,16,28H,2-7,10-14H2,1H3/t16-,24-/m0/s1
• InChIKey: OALWAJUQFFMZPU-FYSMJZIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164259463
• PubChem CID: 11875783

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5146153
• LogD (pH = 7.4): 2.5146153
• Log P: 2.5146153
• Molar Refractivity: 112.2928 cm^3
• Polarizability: 43.581432 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