[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid

• ChemBase编号: 6362
• 分子式: C11H23O5P
• 平均质量: 266.271081
• 单一同位素质量: 266.12831047
• SMILES: [C@@H](C[C@@H]([C@@H]([C@H](C(=O)CP(=O)O)C)O)C)(CO)C
• Canonical SMILES: OC[C@@H](C[C@@H]([C@@H]([C@H](C(=O)CP(=O)O)C)O)C)C
• InChI: InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1
• InChIKey: OMENZZONRIXNPG-HJGDQZAQSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid
• IUPAC传统名: (3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctylphosphinic acid
• 别名: [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

登记号

• PubChem SID: 162103392
• PubChem CID: 52946605

理论计算性质

JChem

• Acid pKa: 2.086983
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.217414
• LogD (pH = 7.4): -2.2466147
• Log P: 0.0168
• 摩尔折射率: 65.3327 cm^3
• 极化性: 26.132544 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -1.79
• 溶解度: 4.31e+00 g/l

详细说明

DrugBank - DB08759

Drug information: experimental