5-hydroxy-10-(4-methoxynaphthalen-1-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227553
• 分子式: C30H22O7
• 平均质量: 494.49148
• 单一同位素质量: 494.13655304
• SMILES: c12c(c3C(c4c5c(c(cc4)OC)cccc5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C30H22O7/c1-34-17-9-7-16(8-10-17)22-15-36-30-27-21(13-26(32)37-25(27)14-23(31)28(30)29(22)33)19-11-12-24(35-2)20-6-4-3-5-18(19)20/h3-12,14-15,21,31H,13H2,1-2H3
• InChIKey: DSOPOLJPMFTQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-(4-methoxynaphthalen-1-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-10-(4-methoxynaphthalen-1-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283463
• PubChem CID: 71754682

理论计算性质

• Acid pKa: 8.056337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.6906896
• LogD (pH = 7.4): 5.6060977
• Log P: 5.691884
• 摩尔折射率: 136.1386 cm^3
• 极化性: 53.537502 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4
• 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