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

• ChemBase ID: 203817
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H29NO5/c26-22(25-12-11-24(28)10-4-3-5-16(24)14-25)15-29-17-8-9-19-18-6-1-2-7-20(18)23(27)30-21(19)13-17/h8-9,13,16,28H,1-7,10-12,14-15H2/t16-,24-/m0/s1
• InChIKey: QQIHCFGOCLDCLG-FYSMJZIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259727
• PubChem CID: 11875823

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4457626
• LogD (pH = 7.4): 2.4457626
• Log P: 2.4457626
• Molar Refractivity: 111.8526 cm^3
• Polarizability: 43.65497 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