(1S,2S,6R)-6-[(3S)-3,4-dihydroxy-4-methylpentyl]-4,6-dimethyl-5-methylidenecyclohex-3-ene-1,2-diol

• ChemBase ID: 305695
• Molecular Formular: C15H26O4
• Molecular Mass: 270.36454
• Monoisotopic Mass: 270.18310931
• SMILES: [C@@H]1(C=C(C(=C)[C@@]([C@@H]1O)(C)CC[C@@H](C(C)(C)O)O)C)O
• Canonical SMILES: O[C@H]1C=C(C)C(=C)[C@@]([C@@H]1O)(C)CC[C@@H](C(O)(C)C)O
• InChI: InChI=1S/C15H26O4/c1-9-8-11(16)13(18)15(5,10(9)2)7-6-12(17)14(3,4)19/h8,11-13,16-19H,2,6-7H2,1,3-5H3/t11-,12-,13+,15+/m0/s1
• InChIKey: MFRDDSSGRXJMCW-RMRHIDDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R)-6-[(3S)-3,4-dihydroxy-4-methylpentyl]-4,6-dimethyl-5-methylidenecyclohex-3-ene-1,2-diol
• IUPAC Traditional name: (1S,2S,6R)-6-[(3S)-3,4-dihydroxy-4-methylpentyl]-4,6-dimethyl-5-methylidenecyclohex-3-ene-1,2-diol
• Synonyms: BBP02274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.44475934
• LogD (pH = 7.4): 0.44475877
• Log P: 0.44475937
• Molar Refractivity: 75.2276 cm^3
• Polarizability: 29.628975 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.268347

PROPERTIES

Physical Property

• Apperance: Powder