(2S,8aS)-1-(2-hydroxy-2-methylbut-3-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase编号: 221157
• 分子式: C19H34O2
• 平均质量: 294.47206
• 单一同位素质量: 294.25588033
• SMILES: [C@]12(C([C@](CCC1C(CCC2)(C)C)(O)C)CC(C=C)(O)C)C
• Canonical SMILES: C=CC(CC1[C@@](C)(O)CCC2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C19H34O2/c1-7-17(4,20)13-15-18(5)11-8-10-16(2,3)14(18)9-12-19(15,6)21/h7,14-15,20-21H,1,8-13H2,2-6H3/t14?,15?,17?,18-,19-/m0/s1
• InChIKey: HTYVNKCNBDAITQ-NNJDTNATSA-N

名称和登记号

名称

• IUPAC标准名: (2S,8aS)-1-(2-hydroxy-2-methylbut-3-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC传统名: (2S,8aS)-1-(2-hydroxy-2-methylbut-3-en-1-yl)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol

登记号

• PubChem SID: 164277067
• PubChem CID: 24867666

理论计算性质

• Acid pKa: 14.42764
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8922896
• LogD (pH = 7.4): 3.8922894
• Log P: 3.8922896
• 摩尔折射率: 88.3819 cm^3
• 极化性: 35.275143 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Genuine Natural Compounds