(1R,2S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

• ChemBase编号: 199900
• 分子式: C21H28O2
• 平均质量: 312.44582
• 单一同位素质量: 312.20893014
• SMILES: [C@@]12(C([C@H]3[C@H]([C@]4(C(=CC(=O)CC4)C=C3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18?,19+,20+,21+/m0/s1
• InChIKey: JGMOKGBVKVMRFX-JLYFFARCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• IUPAC传统名: (1R,2S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one

登记号

• PubChem SID: 164255810
• PubChem CID: 16399507

理论计算性质

• Acid pKa: 19.291891
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7866828
• LogD (pH = 7.4): 3.7866828
• Log P: 3.7866828
• 摩尔折射率: 93.8219 cm^3
• 极化性: 36.159924 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds