7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 203263
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C23H29NO5/c1-14-15(2)22(26)29-20-12-18(7-8-19(14)20)28-16(3)21(25)24-11-10-23(27)9-5-4-6-17(23)13-24/h7-8,12,16-17,27H,4-6,9-11,13H2,1-3H3/t16?,17-,23-/m0/s1
• InChIKey: XLNLCLWTBKGAEG-QZWQCQKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164259173
• PubChem CID: 16400636

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5891154
• LogD (pH = 7.4): 2.5891154
• Log P: 2.5891154
• Molar Refractivity: 108.9467 cm^3
• Polarizability: 42.539955 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