3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-8-methoxy-6H-benzo[c]chromen-6-one

• ChemBase ID: 202978
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C25H27NO6/c1-30-17-5-7-19-20-8-6-18(13-22(20)32-24(28)21(19)12-17)31-15-23(27)26-11-10-25(29)9-3-2-4-16(25)14-26/h5-8,12-13,16,29H,2-4,9-11,14-15H2,1H3/t16-,25-/m0/s1
• InChIKey: JBMCOTJEJYLIDL-LMKMVOKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258888
• PubChem CID: 16400465

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3097026
• LogD (pH = 7.4): 2.3097026
• Log P: 2.3097026
• Molar Refractivity: 117.6674 cm^3
• Polarizability: 46.9286 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds