11,14,15-trimethyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

• ChemBase编号: 186184
• 分子式: C18H14O3
• 平均质量: 278.30196
• 单一同位素质量: 278.09429431
• SMILES: c12c(c(c(o1)C)C)cc1c(oc(=O)c3c1cccc3)c2C
• Canonical SMILES: Cc1oc2c(c1C)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C18H14O3/c1-9-11(3)20-16-10(2)17-15(8-14(9)16)12-6-4-5-7-13(12)18(19)21-17/h4-8H,1-3H3
• InChIKey: BSLUPSSLVHTBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11,14,15-trimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one
• IUPAC传统名: 11,14,15-trimethyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

登记号

• PubChem SID: 164242094
• PubChem CID: 854727

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.310855
• LogD (pH = 7.4): 4.310855
• Log P: 4.310855
• 摩尔折射率: 81.0123 cm^3
• 极化性: 32.828537 Å^3
• 极化表面积: 39.44 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

• 分类: Derivatives & analogs of Natural Compounds