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

• ChemBase ID: 202651
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C22H27NO5/c1-14-17-6-5-16(24)12-19(17)28-21(26)18(14)7-8-20(25)23-11-10-22(27)9-3-2-4-15(22)13-23/h5-6,12,15,24,27H,2-4,7-11,13H2,1H3/t15-,22-/m0/s1
• InChIKey: DOXLFTXIBWNBEV-NYHFZMIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258561
• PubChem CID: 11875649

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.963085
• LogD (pH = 7.4): 1.814001
• Log P: 1.9653695
• Molar Refractivity: 104.7533 cm^3
• Polarizability: 40.633324 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds