1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase编号: 305170
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: c12c(c(=O)c3c(o1)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)c(ccc2O)O
• Canonical SMILES: CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
• InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC传统名: gartanin
• 别名: 1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone; Gartanin

登记号

• CAS号: 33390-42-0

理论计算性质

• Acid pKa: 7.1200705
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 6.492281
• LogD (pH = 7.4): 6.0045133
• Log P: 6.502513
• 摩尔折射率: 113.2255 cm^3
• 极化性: 42.33482 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder