[(1S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate

• ChemBase编号: 189900
• 分子式: C21H28O4
• 平均质量: 344.44462
• 单一同位素质量: 344.19875938
• SMILES: C12(C([C@@H]3C(Oc4c([C@H]3OC1)cccc4)(CC2C)C)C)COC(=O)CC
• Canonical SMILES: CCC(=O)OCC12CO[C@H]3[C@H](C2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C21H28O4/c1-5-17(22)23-11-21-12-24-19-15-8-6-7-9-16(15)25-20(4,10-13(21)2)18(19)14(21)3/h6-9,13-14,18-19H,5,10-12H2,1-4H3/t13?,14?,18?,19-,20?,21?/m1/s1
• InChIKey: OPDBPJWZYLLHKS-IUYSVAKKSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,14S)-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 propanoate
• IUPAC传统名: [(1S,14S)-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 propanoate

登记号

• PubChem SID: 164245810
• PubChem CID: 16397384

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.579194
• LogD (pH = 7.4): 3.579194
• Log P: 3.579194
• 摩尔折射率: 94.6385 cm^3
• 极化性: 37.893135 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: Diastereomers
• 分类: Rare Derivatives of Natural Compounds