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

• ChemBase ID: 203907
• Molecular Formular: C26H35NO5
• Molecular Mass: 441.5598
• Monoisotopic Mass: 441.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCCCC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H35NO5/c1-4-5-14-31-22-10-9-20-17(2)21(25(29)32-24(20)18(22)3)15-23(28)27-13-12-26(30)11-7-6-8-19(26)16-27/h9-10,19,30H,4-8,11-16H2,1-3H3/t19-,26-/m0/s1
• InChIKey: NHFAXISHLPUFFJ-SIBVEZHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259817
• PubChem CID: 16400999

CALCULATED PROPERTIES

• Acid pKa: 14.286471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.504015
• LogD (pH = 7.4): 3.5040152
• Log P: 3.5040152
• Molar Refractivity: 123.5494 cm^3
• Polarizability: 47.98142 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds