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

• ChemBase ID: 202316
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H27NO5/c1-14-13-29-20-11-21-18(9-17(14)20)15(2)19(23(27)30-21)10-22(26)25-8-7-24(28)6-4-3-5-16(24)12-25/h9,11,13,16,28H,3-8,10,12H2,1-2H3/t16-,24-/m0/s1
• InChIKey: OBBYMWBLBQQRLE-FYSMJZIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258226
• PubChem CID: 11875613

CALCULATED PROPERTIES

• Acid pKa: 14.28161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4969106
• LogD (pH = 7.4): 2.4969108
• Log P: 2.4969108
• Molar Refractivity: 112.0537 cm^3
• Polarizability: 44.307087 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds