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

• ChemBase ID: 202257
• Molecular Formular: C27H37NO5
• Molecular Mass: 455.58638
• Monoisotopic Mass: 455.26717329
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3/t20-,27-/m0/s1
• InChIKey: RDOCZILKYBDREX-DCFHFQCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258167
• PubChem CID: 16400049

CALCULATED PROPERTIES

• Acid pKa: 14.466879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2431946
• LogD (pH = 7.4): 4.2431946
• Log P: 4.2431946
• Molar Refractivity: 127.4578 cm^3
• Polarizability: 49.89482 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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