9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,3,7,9,11(16)-pentaen-17-one

• ChemBase编号: 209225
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: c12c(c3c(c(=O)o1)CCCC3)c(cc1c2C=CC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)C=Cc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C19H20O4/c1-19(2)9-8-13-14(23-19)10-15(21-3)16-11-6-4-5-7-12(11)18(20)22-17(13)16/h8-10H,4-7H2,1-3H3
• InChIKey: VGGLCTPTTMYPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,3,7,9,11(16)-pentaen-17-one
• IUPAC传统名: 9-methoxy-5,5-dimethyl-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,3,7,9,11(16)-pentaen-17-one

登记号

• PubChem SID: 164265135
• PubChem CID: 1785952

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6466682
• LogD (pH = 7.4): 3.6466682
• Log P: 3.6466682
• 摩尔折射率: 88.4441 cm^3
• 极化性: 33.840744 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