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

• ChemBase ID: 202943
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc2)C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H27NO5/c1-14-15(2)21(25)28-19-11-17(6-7-18(14)19)27-13-20(24)23-10-9-22(26)8-4-3-5-16(22)12-23/h6-7,11,16,26H,3-5,8-10,12-13H2,1-2H3/t16-,22-/m0/s1
• InChIKey: XPYCCVAUQDRZDB-AOMKIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258853
• PubChem CID: 11875691

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0203512
• LogD (pH = 7.4): 2.0203512
• Log P: 2.0203512
• Molar Refractivity: 104.4528 cm^3
• Polarizability: 40.703045 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds