9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 204674
• 分子式: C18H20O4
• 平均质量: 300.349
• 单一同位素质量: 300.13615912
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(OC(CC1)(C)C)cc2OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C18H20O4/c1-18(2)8-7-12-13(22-18)9-14(20-3)15-10-5-4-6-11(10)17(19)21-16(12)15/h9H,4-8H2,1-3H3
• InChIKey: RQBJTPVUMRHRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC传统名: 9-methoxy-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164260584
• PubChem CID: 1769369

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3254137
• LogD (pH = 7.4): 3.3254137
• Log P: 3.3254137
• 摩尔折射率: 82.8805 cm^3
• 极化性: 32.09521 Å^3
• 极化表面积: 44.76 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