(1R,2R,3R,3'aS,6R,7'R,7'aR)-2,6-dimethyl-4'-methylidene-7'-(propan-2-yl)-octahydrospiro[cyclohexane-1,1'-indene]-2,3-diol

• ChemBase编号: 306360
• 分子式: C20H34O2
• 平均质量: 306.48276
• 单一同位素质量: 306.25588033
• SMILES: C1CC(=C)[C@@H]2[C@@H]([C@H]1C(C)C)[C@@]1(CC2)[C@@H](CC[C@H]([C@]1(C)O)O)C
• Canonical SMILES: CC([C@H]1CCC(=C)[C@@H]2[C@@H]1[C@@]1(CC2)[C@H](C)CC[C@H]([C@]1(C)O)O)C
• InChI: InChI=1S/C20H34O2/c1-12(2)15-8-6-13(3)16-10-11-20(18(15)16)14(4)7-9-17(21)19(20,5)22/h12,14-18,21-22H,3,6-11H2,1-2,4-5H3/t14-,15-,16-,17-,18-,19+,20-/m1/s1
• InChIKey: LLMSCRZKAZKYED-AIFSHUDHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3R,3'aS,6R,7'R,7'aR)-2,6-dimethyl-4'-methylidene-7'-(propan-2-yl)-octahydrospiro[cyclohexane-1,1'-indene]-2,3-diol
• IUPAC传统名: (1R,2R,3R,3'aS,6R,7'R,7'aR)-7'-isopropyl-2,6-dimethyl-4'-methylidene-hexahydro-2'H-spiro[cyclohexane-1,1'-indene]-2,3-diol
• 别名: Gopherenediol

登记号

• CAS号: 916236-79-8

理论计算性质

• Acid pKa: 13.481744
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8992004
• LogD (pH = 7.4): 3.8992002
• Log P: 3.8992004
• 摩尔折射率: 90.6146 cm^3
• 极化性: 36.38534 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder