4-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase编号: 221281
• 分子式: C24H22O7
• 平均质量: 422.42728
• 单一同位素质量: 422.13655304
• SMILES: c12c3c(C(=O)CC(O3)c3cc4c(c(c3)OC)OCCO4)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C24H22O7/c1-11-7-17-21(12(2)13(3)24(26)31-17)23-20(11)15(25)10-16(30-23)14-8-18(27-4)22-19(9-14)28-5-6-29-22/h7-9,16H,5-6,10H2,1-4H3
• InChIKey: XQZRDASZDAALCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC传统名: 4-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

登记号

• PubChem SID: 164277191
• PubChem CID: 42648767

理论计算性质

• Acid pKa: 14.430141
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4697456
• LogD (pH = 7.4): 3.4697456
• Log P: 3.4697456
• 摩尔折射率: 111.9386 cm^3
• 极化性: 43.128036 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 2
• 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