(2R,5S,10R,13R,14R,15S)-14-acetyl-14-hydroperoxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 206212
• 分子式: C24H36O5
• 平均质量: 404.53964
• 单一同位素质量: 404.25627425
• SMILES: [C@]12([C@]([C@@H](CC1[C@H]1C([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)C)(C(=O)C)OO)C
• Canonical SMILES: OO[C@]1(C(=O)C)[C@H](C)CC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
• InChI: InChI=1S/C24H36O5/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,29-27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18+,19-,20?,21?,22+,23+,24+/m1/s1
• InChIKey: WCCVKAYHSCWCEN-RHYIGRNASA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,10R,13R,14R,15S)-14-acetyl-14-hydroperoxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,5S,10R,13R,14R,15S)-14-acetyl-14-hydroperoxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164262122
• PubChem CID: 16401553

理论计算性质

• Acid pKa: 11.679303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0893664
• LogD (pH = 7.4): 4.089344
• Log P: 4.089367
• 摩尔折射率: 110.13 cm^3
• 极化性: 43.936527 Å^3
• 极化表面积: 72.83 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

• 分类: Derivatives & analogs of Natural Compounds