(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-octahydro-1H-indene-4,7-diol

• ChemBase ID: 304704
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C1C[C@]([C@H]2[C@]([C@@H]1O)(CC[C@@H]2CC(C)(C)O)C)(C)O
• Canonical SMILES: O[C@@H]1CC[C@]([C@H]2[C@@]1(C)CC[C@@H]2CC(O)(C)C)(C)O
• InChI: InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1
• InChIKey: JQHTXZNYHSCIFE-FPVZYODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-octahydro-1H-indene-4,7-diol
• IUPAC Traditional name: (1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-hexahydro-1H-indene-4,7-diol
• Synonyms: 1,4,11-Oppositanetriol; Bullatantriol

Database IDs

• CAS Number: 99933-32-1

CALCULATED PROPERTIES

• Acid pKa: 14.422231
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2554016
• LogD (pH = 7.4): 1.2554016
• Log P: 1.2554017
• Molar Refractivity: 71.8586 cm^3
• Polarizability: 28.7586 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.