6-{2-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 202565
• Molecular Formular: C31H33NO5
• Molecular Mass: 499.59742
• Monoisotopic Mass: 499.23587316
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccccc1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H33NO5/c1-18-20(3)36-26-17-27-23(15-22(18)26)19(2)24(30(34)37-27)16-28(33)32-14-13-31(35)12-8-7-11-25(31)29(32)21-9-5-4-6-10-21/h4-6,9-10,15,17,25,29,35H,7-8,11-14,16H2,1-3H3/t25-,29-,31-/m0/s1
• InChIKey: WMNMVTJBERCIRD-PYISFFCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(1R,4aS,8aS)-4a-hydroxy-1-phenyl-octahydroisoquinolin-2-yl]-2-oxoethyl}-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258475
• PubChem CID: 16400228

CALCULATED PROPERTIES

• Acid pKa: 14.241097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4807124
• LogD (pH = 7.4): 4.4807124
• Log P: 4.4807124
• Molar Refractivity: 141.4862 cm^3
• Polarizability: 55.661392 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds