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

• ChemBase ID: 202961
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H29NO5/c1-15-14-30-21-12-22-20(11-19(15)21)16(2)18(24(28)31-22)6-7-23(27)26-10-9-25(29)8-4-3-5-17(25)13-26/h11-12,14,17,29H,3-10,13H2,1-2H3/t17-,25-/m0/s1
• InChIKey: ARYAPEAZRRQRJV-GKVSMKOHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258871
• PubChem CID: 11875699

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9414752
• LogD (pH = 7.4): 2.9414794
• Log P: 2.9414794
• Molar Refractivity: 116.6547 cm^3
• Polarizability: 46.147404 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