(13R,14R)-13-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraen-14-yl 3-methylbutanoate

• ChemBase编号: 206423
• 分子式: C21H24O7
• 平均质量: 388.41106
• 单一同位素质量: 388.15220311
• SMILES: c12[C@H]([C@H](C(Oc2ccc2c1oc(=O)cc2)(C)C)OC(=O)C)OC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C
• InChI: InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1
• InChIKey: KLUTZDJBVDPOFE-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (13R,14R)-13-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraen-14-yl 3-methylbutanoate
• IUPAC传统名: (13R,14R)-13-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraen-14-yl 3-methylbutanoate

登记号

• PubChem SID: 164262333
• PubChem CID: 72414

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1277719
• LogD (pH = 7.4): 3.1277719
• Log P: 3.1277719
• 摩尔折射率: 99.6279 cm^3
• 极化性: 39.329464 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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