[(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate

• ChemBase编号: 184937
• 分子式: C25H28O4
• 平均质量: 392.48742
• 单一同位素质量: 392.19875938
• SMILES: C12([C@H](C3C(Oc4c(C3OC1)cccc4)(CC2C)C)C)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3
• InChIKey: WIFNCGJZNHYSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl benzoate
• IUPAC传统名: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl benzoate

登记号

• PubChem SID: 164240847
• PubChem CID: 16396132

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9328327
• LogD (pH = 7.4): 4.9328327
• Log P: 4.9328327
• 摩尔折射率: 110.6821 cm^3
• 极化性: 43.77544 Å^3
• 极化表面积: 44.76 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

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds