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

• ChemBase ID: 305293
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: C1[C@@H](C[C@@]([C@](C1(C)C)(/C=C/[C@@H](O)C)O)(C)O)O
• Canonical SMILES: C[C@@H](/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)O
• InChI: InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10-,12+,13+/m0/s1
• InChIKey: CTCKPFXFWVNGLG-DWFSUXBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S)-1-[(1E,3S)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
• IUPAC Traditional name: (1R,2R,4S)-1-[(1E,3S)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol
• Synonyms: Megastigm-7-ene-3,5,6,9-tetraol

Database IDs

• CAS Number: 276870-26-9

CALCULATED PROPERTIES

• Acid pKa: 12.909331
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.05271495
• LogD (pH = 7.4): -0.052716274
• Log P: -0.052714933
• Molar Refractivity: 66.6901 cm^3
• Polarizability: 26.199997 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil