methyl (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-14-carboxylate

• ChemBase编号: 185657
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C(=O)OC)C
• Canonical SMILES: COC(=O)C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14?,15?,16?,17?,18?,20-,21-/m0/s1
• InChIKey: WGYHVQYXJNPQAA-WMKIXQSJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-14-carboxylate
• IUPAC传统名: methyl (2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-14-carboxylate

登记号

• PubChem SID: 164241567
• PubChem CID: 16396360

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3976269
• LogD (pH = 7.4): 3.3976269
• Log P: 3.3976269
• 摩尔折射率: 94.9747 cm^3
• 极化性: 37.633064 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds