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

• ChemBase ID: 202520
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)cc(c3cc2)CC)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(25)29-20-13-18(7-8-19(16)20)28-15(2)22(26)24-11-10-23(27)9-5-4-6-17(23)14-24/h7-8,12-13,15,17,27H,3-6,9-11,14H2,1-2H3/t15?,17-,23-/m0/s1
• InChIKey: AKACSWKBUFCDQN-UVLHFONGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258430
• PubChem CID: 16400204

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6381338
• LogD (pH = 7.4): 2.6381335
• Log P: 2.6381338
• Molar Refractivity: 109.1906 cm^3
• Polarizability: 42.540073 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds