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

• ChemBase ID: 202699
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H27NO5/c1-14-17-7-6-16(27-2)11-19(17)28-21(25)18(14)12-20(24)23-10-9-22(26)8-4-3-5-15(22)13-23/h6-7,11,15,26H,3-5,8-10,12-13H2,1-2H3/t15-,22-/m0/s1
• InChIKey: GOLJWDZKHYPOBG-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258609
• PubChem CID: 11875651

CALCULATED PROPERTIES

• Acid pKa: 14.286955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6666946
• LogD (pH = 7.4): 1.6666948
• Log P: 1.6666949
• Molar Refractivity: 104.6346 cm^3
• Polarizability: 40.703487 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds