18-methoxy-12-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

• ChemBase编号: 194753
• 分子式: C21H18O4
• 平均质量: 334.36522
• 单一同位素质量: 334.12050906
• SMILES: c12c(c3c(o1)CCCC3)cc1c(oc(=O)c3c1ccc(c3)OC)c2C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c3CCCCc3oc2c1C
• InChI: InChI=1S/C21H18O4/c1-11-19-16(14-5-3-4-6-18(14)24-19)10-15-13-8-7-12(23-2)9-17(13)21(22)25-20(11)15/h7-10H,3-6H2,1-2H3
• InChIKey: MBWKBVWXWFPSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 18-methoxy-12-methyl-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one
• IUPAC传统名: 18-methoxy-12-methyl-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

登记号

• PubChem SID: 164250663
• PubChem CID: 906918

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.656549
• LogD (pH = 7.4): 4.656549
• Log P: 4.656549
• 摩尔折射率: 94.7983 cm^3
• 极化性: 38.26623 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