4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 193350
• 分子式: C24H24O7
• 平均质量: 424.44316
• 单一同位素质量: 424.15220311
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)c1cc(c(c(c1)OC)OC)OC)CCCC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H24O7/c1-13-18(10-9-16-15-7-5-6-8-17(15)24(26)31-21(13)16)30-23(25)14-11-19(27-2)22(29-4)20(12-14)28-3/h9-12H,5-8H2,1-4H3
• InChIKey: YZRMCGQLBGVHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164249260
• PubChem CID: 1795913

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6055593
• LogD (pH = 7.4): 4.6055593
• Log P: 4.6055593
• 摩尔折射率: 113.8212 cm^3
• 极化性: 43.83857 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 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