5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 202317
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H29NO5/c1-14-10-18(21-15(2)16(3)22(26)29-19(21)11-14)28-13-20(25)24-9-8-23(27)7-5-4-6-17(23)12-24/h10-11,17,27H,4-9,12-13H2,1-3H3/t17-,23-/m0/s1
• InChIKey: YXGCZHXRFHIDCY-SBUREZEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-3,4,7-trimethylchromen-2-one

Database IDs

• PubChem SID: 164258227
• PubChem CID: 11875614

CALCULATED PROPERTIES

• Acid pKa: 14.466871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5337727
• LogD (pH = 7.4): 2.5337727
• Log P: 2.5337727
• Molar Refractivity: 109.494 cm^3
• Polarizability: 42.466576 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