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

• ChemBase编号: 305695
• 分子式: C15H26O4
• 平均质量: 270.36454
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1S,2S,6R)-6-[(3S)-3,4-dihydroxy-4-methylpentyl]-4,6-dimethyl-5-methylidenecyclohex-3-ene-1,2-diol
• IUPAC传统名: (1S,2S,6R)-6-[(3S)-3,4-dihydroxy-4-methylpentyl]-4,6-dimethyl-5-methylidenecyclohex-3-ene-1,2-diol
• 别名: BBP02274

理论计算性质

• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.44475934
• LogD (pH = 7.4): 0.44475877
• Log P: 0.44475937
• 摩尔折射率: 75.2276 cm^3
• 极化性: 29.628975 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.268347

分子性质

理化性质

• 外观: Powder