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

• ChemBase ID: 203724
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)CCCC3
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H31NO5/c1-16-21(10-9-19-18-7-2-3-8-20(18)24(28)31-23(16)19)30-15-22(27)26-13-12-25(29)11-5-4-6-17(25)14-26/h9-10,17,29H,2-8,11-15H2,1H3/t17-,25-/m0/s1
• InChIKey: SJEDGNXTYBINAW-GKVSMKOHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259634
• PubChem CID: 16400891

CALCULATED PROPERTIES

• Acid pKa: 14.466875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9591842
• LogD (pH = 7.4): 2.959184
• Log P: 2.9591842
• Molar Refractivity: 116.8938 cm^3
• Polarizability: 45.41879 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