6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 193533
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)c1cc(c(c(c1)OC)OC)OC)CCC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H22O7/c1-12-17(9-8-15-14-6-5-7-16(14)23(25)30-20(12)15)29-22(24)13-10-18(26-2)21(28-4)19(11-13)27-3/h8-11H,5-7H2,1-4H3
• InChIKey: HLYOWIITGOKCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164249443
• PubChem CID: 1309825

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1609907
• LogD (pH = 7.4): 4.1609907
• Log P: 4.1609907
• 摩尔折射率: 109.2202 cm^3
• 极化性: 42.003574 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