5-methoxy-14,15-dimethyl-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: 191461
• 分子式: C18H14O4
• 平均质量: 294.30136
• 单一同位素质量: 294.08920893
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c(c(o1)C)C)c3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1)oc(c2C)C
• InChI: InChI=1S/C18H14O4/c1-9-10(2)21-16-8-17-14(7-13(9)16)12-5-4-11(20-3)6-15(12)18(19)22-17/h4-8H,1-3H3
• InChIKey: TWBJABNYMVLCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-14,15-dimethyl-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: 5-methoxy-14,15-dimethyl-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: 164247371
• PubChem CID: 707815

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6397622
• LogD (pH = 7.4): 3.6397624
• Log P: 3.6397624
• 摩尔折射率: 82.4343 cm^3
• 极化性: 33.545513 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