8-hexyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 188934
• 分子式: C28H34O6
• 平均质量: 466.56596
• 单一同位素质量: 466.23553881
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCCCCC)OCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCc1cc(OC)c(c(c1)OC)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H34O6/c1-5-6-7-8-10-19-15-22-20-11-9-12-21(20)28(29)34-24(22)16-23(19)33-17-18-13-25(30-2)27(32-4)26(14-18)31-3/h13-16H,5-12,17H2,1-4H3
• InChIKey: XLHXUXNJMCNORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hexyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 8-hexyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164244844
• PubChem CID: 4220892

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.2892003
• LogD (pH = 7.4): 6.2892003
• Log P: 6.2892003
• 摩尔折射率: 131.4981 cm^3
• 极化性: 51.127094 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 11
• 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