3-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 206968
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)C)cc3)CCCC2
• Canonical SMILES: CC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H31NO5/c1-16(23(27)26-13-12-25(29)11-5-4-6-17(25)15-26)30-18-9-10-20-19-7-2-3-8-21(19)24(28)31-22(20)14-18/h9-10,14,16-17,29H,2-8,11-13,15H2,1H3/t16?,17-,25-/m0/s1
• InChIKey: VQJMILKSUUHGTB-CUTVRQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164262878
• PubChem CID: 16401737

CALCULATED PROPERTIES

• Acid pKa: 14.469562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0145268
• LogD (pH = 7.4): 3.0145268
• Log P: 3.0145268
• Molar Refractivity: 116.3465 cm^3
• Polarizability: 45.492374 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