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

• ChemBase ID: 202320
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: N1(C(=O)COc2cc3oc(=O)cc(c3cc2)CC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H27NO5/c1-2-15-11-21(25)28-19-12-17(6-7-18(15)19)27-14-20(24)23-10-9-22(26)8-4-3-5-16(22)13-23/h6-7,11-12,16,26H,2-5,8-10,13-14H2,1H3/t16-,22-/m0/s1
• InChIKey: HMODSEUUTCJCOO-AOMKIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258230
• PubChem CID: 11875615

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0693693
• LogD (pH = 7.4): 2.0693693
• Log P: 2.0693693
• Molar Refractivity: 104.6967 cm^3
• Polarizability: 40.70316 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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