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

• ChemBase ID: 203549
• Molecular Formular: C28H39NO5
• Molecular Mass: 469.61296
• Monoisotopic Mass: 469.28282335
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C28H39NO5/c1-4-5-6-7-11-23-19(2)22-12-13-24(20(3)26(22)34-27(23)31)33-18-25(30)29-16-15-28(32)14-9-8-10-21(28)17-29/h12-13,21,32H,4-11,14-18H2,1-3H3/t21-,28-/m0/s1
• InChIKey: WYHIJADFABYGQF-KMRXNPHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259459
• PubChem CID: 16400794

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.756616
• LogD (pH = 7.4): 4.756616
• Log P: 4.756616
• Molar Refractivity: 132.499 cm^3
• Polarizability: 51.660316 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds