14-methyl-15-phenyl-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: 186450
• 分子式: C22H14O3
• 平均质量: 326.34476
• 单一同位素质量: 326.09429431
• SMILES: c12c(c(oc1cc1c(c3c(c(=O)o1)cccc3)c2)C)c1ccccc1
• Canonical SMILES: Cc1oc2c(c1c1ccccc1)cc1c(c2)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H14O3/c1-13-21(14-7-3-2-4-8-14)18-11-17-15-9-5-6-10-16(15)22(23)25-19(17)12-20(18)24-13/h2-12H,1H3
• InChIKey: VCUWHHYURADFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-methyl-15-phenyl-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: 14-methyl-15-phenyl-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: 164242360
• PubChem CID: 707799

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.9312377
• LogD (pH = 7.4): 4.9312377
• Log P: 4.9312377
• 摩尔折射率: 96.0661 cm^3
• 极化性: 40.374947 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 1
• 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