1,3,7,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

• ChemBase编号: 305516
• 分子式: C30H32O7
• 平均质量: 504.57088
• 单一同位素质量: 504.21480336
• SMILES: c1(c(c(c2c(c1CC=C(C)C)oc1c(c2=O)C(Oc2c1cc(c(c2)O)O)C=C(C)C)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C
• InChI: InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3
• InChIKey: MOPJKKUUKHCZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one
• IUPAC传统名: cyclorigidol
• 别名: Artoheterophyllin B

登记号

• CAS号: 1174017-37-8

理论计算性质

• Acid pKa: 6.162289
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 6.6718163
• LogD (pH = 7.4): 5.4162307
• Log P: 6.756956
• 摩尔折射率: 146.5025 cm^3
• 极化性: 54.528755 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder