5-methoxy-15-phenyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase编号: 192599
• 分子式: C22H14O4
• 平均质量: 342.34416
• 单一同位素质量: 342.08920893
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c(co1)c1ccccc1)c3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1)occ2c1ccccc1
• InChI: InChI=1S/C22H14O4/c1-24-14-7-8-15-16-10-17-19(13-5-3-2-4-6-13)12-25-20(17)11-21(16)26-22(23)18(15)9-14/h2-12H,1H3
• InChIKey: JSLBYJTUPDLCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC传统名: 5-methoxy-15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

登记号

• PubChem SID: 164248509
• PubChem CID: 707816

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.574005
• LogD (pH = 7.4): 4.574005
• Log P: 4.574005
• 摩尔折射率: 97.3796 cm^3
• 极化性: 41.064102 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 2
• 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