(10R,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 181017
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: [C@@]12(C([C@H]3C(C4C(=CC(=O)CC4)CC3)CC2)CC[C@@H]1OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CCC12
• InChI: InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15?,16?,17-,18?,19+,20+/m1/s1
• InChIKey: TTWYUPSVWLOIRF-LTGLYWDFSA-N

名称和登记号

名称

• IUPAC标准名: (10R,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (10R,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

登记号

• PubChem SID: 164236927
• PubChem CID: 16395103

理论计算性质

• Acid pKa: 19.278885
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5065017
• LogD (pH = 7.4): 3.5065017
• Log P: 3.5065017
• 摩尔折射率: 89.1062 cm^3
• 极化性: 35.24523 Å^3
• 极化表面积: 43.37 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