(1S,2S,3R,4R)-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohexane-1,2,4-triol

• ChemBase ID: 306302
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: C1[C@@H]([C@H]([C@H]([C@@](C1(C)C)(/C=C/C(C)O)O)C)O)O
• Canonical SMILES: CC(/C=C/[C@@]1(O)[C@H](C)[C@H](O)[C@H](CC1(C)C)O)O
• InChI: InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3/b6-5+/t8?,9-,10+,11+,13-/m1/s1
• InChIKey: GOTQJVUEKCNRKB-BUIQRULISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180164-14-1

CALCULATED PROPERTIES

• Acid pKa: 13.405147
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.14603195
• LogD (pH = 7.4): 0.14603153
• Log P: 0.14603196
• Molar Refractivity: 66.4683 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: Powder