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

• ChemBase编号: 183277
• 分子式: C20H26O4
• 平均质量: 330.41804
• 单一同位素质量: 330.18310931
• SMILES: C12([C@H](C3C(Oc4c(C3OC1)cccc4)(CC2C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C20H26O4/c1-12-9-19(4)17-13(2)20(12,10-22-14(3)21)11-23-18(17)15-7-5-6-8-16(15)24-19/h5-8,12-13,17-18H,9-11H2,1-4H3
• InChIKey: YMPPYMYJLCYPBO-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 acetate
• 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 acetate

登记号

• PubChem SID: 164239187
• PubChem CID: 16395658

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.878658
• LogD (pH = 7.4): 2.878658
• Log P: 2.878658
• 摩尔折射率: 90.0116 cm^3
• 极化性: 36.05319 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 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