(3aR,5R,6S,7aS)-2-[2-methoxy-5-(propan-2-yl)benzenesulfonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 759843
• Molecular Formular: C18H27NO5S
• Molecular Mass: 369.47568
• Monoisotopic Mass: 369.16099397
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C(C)C
• InChI: InChI=1S/C18H27NO5S/c1-11(2)12-4-5-17(24-3)18(8-12)25(22,23)19-9-13-6-15(20)16(21)7-14(13)10-19/h4-5,8,11,13-16,20-21H,6-7,9-10H2,1-3H3/t13-,14+,15+,16-
• InChIKey: KXLLTSJIMPOCJJ-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[2-methoxy-5-(propan-2-yl)benzenesulfonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(5-isopropyl-2-methoxybenzenesulfonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(5-isopropyl-2-methoxyphenyl)sulfonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.897153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2134991
• LogD (pH = 7.4): 1.2134988
• Log P: 1.2134991
• Molar Refractivity: 95.5783 cm^3
• Polarizability: 38.126328 Å^3
• Polar Surface Area: 87.07 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 87.07 Å^2