5-methoxy-15-methyl-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: 191358
• 分子式: C17H12O4
• 平均质量: 280.27478
• 单一同位素质量: 280.07355886
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c3)c(co1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(C)coc2c1
• InChI: InChI=1S/C17H12O4/c1-9-8-20-15-7-16-13(6-12(9)15)11-4-3-10(19-2)5-14(11)17(18)21-16/h3-8H,1-2H3
• InChIKey: UONMHMVUXIVBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-15-methyl-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-methyl-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: 164247268
• PubChem CID: 707814

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.440201
• LogD (pH = 7.4): 3.440201
• Log P: 3.440201
• 摩尔折射率: 77.2846 cm^3
• 极化性: 31.78048 Å^3
• 极化表面积: 48.67 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