(2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-2-hydroxy-2-methylbutanoic acid

• ChemBase编号: 198697
• 分子式: C19H34O4
• 平均质量: 326.47086
• 单一同位素质量: 326.24570957
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@]([C@@H]1CC[C@@](C(=O)O)(O)C)(O)C)C
• Canonical SMILES: OC(=O)[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C19H34O4/c1-16(2)9-6-10-17(3)13(16)7-11-18(4,22)14(17)8-12-19(5,23)15(20)21/h13-14,22-23H,6-12H2,1-5H3,(H,20,21)/t13-,14+,17-,18+,19-/m0/s1
• InChIKey: HTVLXKLSWSSUKB-ITOHMHRPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-2-hydroxy-2-methylbutanoic acid
• IUPAC传统名: (2S)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-2-methylbutanoic acid

登记号

• PubChem SID: 164254607
• PubChem CID: 11875164

理论计算性质

• Acid pKa: 4.379526
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2374582
• LogD (pH = 7.4): 0.4842641
• Log P: 3.3879702
• 摩尔折射率: 90.055 cm^3
• 极化性: 36.022858 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds