4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.02,6.012,17]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium perchlorate

• ChemBase编号: 201123
• 分子式: C17H13ClO6
• 平均质量: 348.73452
• 单一同位素质量: 348.04006582
• SMILES: c12[C+]3C(=CC=C(c1cc(o2)C)C)Oc1c3cccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc2c(o1)[C+]1C(=CC=C2C)Oc2c1cccc2
• InChI: InChI=1S/C17H13O2.ClHO4/c1-10-7-8-15-16(17-13(10)9-11(2)18-17)12-5-3-4-6-14(12)19-15;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KVWUBMWHDIOIFP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium perchlorate
• IUPAC传统名: 4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-2(6),4,7,9,12,14,16-heptaen-1-ylium perchlorate

登记号

• PubChem SID: 164257033
• PubChem CID: 2751447

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.7863634
• LogD (pH = 7.4): 0.7863634
• Log P: 0.7863634
• 摩尔折射率: 74.6018 cm^3
• 极化性: 32.008793 Å^3
• 极化表面积: 26.28 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: ClO4-
• 分类: Derivatives & analogs of Natural Compounds