3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(7-methoxy-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one

• ChemBase编号: 196351
• 分子式: C30H24O8
• 平均质量: 512.50676
• 单一同位素质量: 512.14711773
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1c2c(oc(=O)c1)cc(cc2)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H24O8/c1-3-17-10-22-26(37-16-23(30(22)32)18-4-7-24-28(11-18)35-9-8-34-24)14-25(17)36-15-19-12-29(31)38-27-13-20(33-2)5-6-21(19)27/h4-7,10-14,16H,3,8-9,15H2,1-2H3
• InChIKey: RPAQZJCVHUXVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(7-methoxy-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(7-methoxy-2-oxochromen-4-yl)methoxy]chromen-4-one

登记号

• PubChem SID: 164252261
• PubChem CID: 1522877

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.8139086
• LogD (pH = 7.4): 4.8139086
• Log P: 4.8139086
• 摩尔折射率: 138.6102 cm^3
• 极化性: 53.19805 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds