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

• ChemBase ID: 203672
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H31NO5/c1-16-12-20(23-18-7-2-3-8-19(18)24(28)31-21(23)13-16)30-15-22(27)26-11-10-25(29)9-5-4-6-17(25)14-26/h12-13,17,29H,2-11,14-15H2,1H3/t17-,25-/m0/s1
• InChIKey: SCAYQZCNHCNDIC-GKVSMKOHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259582
• PubChem CID: 11875800

CALCULATED PROPERTIES

• Acid pKa: 14.466871
• 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: 45.41886 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds