(1S,4R,6R)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,2,6-trimethylcyclohexane-1,4-diol

• ChemBase ID: 305350
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: C1[C@@H](C[C@H]([C@@](C1(C)C)(/C=C/[C@H](O)C)O)C)O
• Canonical SMILES: O[C@@H]1C[C@@H](C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O)C
• InChI: InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10-,11-,13-/m1/s1
• InChIKey: OJGKTHCXUFNMIQ-PORVGSOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,6R)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,2,6-trimethylcyclohexane-1,4-diol
• IUPAC Traditional name: (1S,4R,6R)-1-[(1E,3R)-3-hydroxybut-1-en-1-yl]-2,2,6-trimethylcyclohexane-1,4-diol
• Synonyms: 7-Megastigmene-3,6,9-triol; BBP01815

CALCULATED PROPERTIES

• Acid pKa: 13.780342
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1793789
• LogD (pH = 7.4): 1.1793786
• Log P: 1.1793789
• Molar Refractivity: 65.2056 cm^3
• Polarizability: 25.561821 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil