(1R,2S,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase编号: 219412
• 分子式: C20H36O2
• 平均质量: 308.49864
• 单一同位素质量: 308.27153039
• SMILES: [C@@]12([C@H](C(CCC2)(C)C)CC[C@@]([C@@H]1CCC(C=C)(O)C)(O)C)C
• Canonical SMILES: C=CC(CC[C@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
• InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19-,20-/m0/s1
• InChIKey: XVULBTBTFGYVRC-VBTJKMDYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC传统名: (1R,2S,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol

登记号

• PubChem SID: 164275322
• PubChem CID: 16409315

理论计算性质

• Acid pKa: 18.25447
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.336858
• LogD (pH = 7.4): 4.3368583
• Log P: 4.3368583
• 摩尔折射率: 92.9829 cm^3
• 极化性: 37.120052 Å^3
• 极化表面积: 40.46 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

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