8-hydroxy-5-(4-hydroxyphenyl)-12,12-dimethyl-9-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),8,13-tetraen-6-one

• ChemBase编号: 192379
• 分子式: C25H26O5
• 平均质量: 406.47094
• 单一同位素质量: 406.17802393
• SMILES: c12c(c3c(c(c2O)CC=C(C)C)OC(C=C3)(C)C)OCC(C1=O)c1ccc(cc1)O
• Canonical SMILES: CC(=CCc1c(O)c2C(=O)C(COc2c2c1OC(C)(C)C=C2)c1ccc(cc1)O)C
• InChI: InChI=1S/C25H26O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,19,26-27H,10,13H2,1-4H3
• InChIKey: DHNRWHTWDGATCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-5-(4-hydroxyphenyl)-12,12-dimethyl-9-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),8,13-tetraen-6-one
• IUPAC传统名: 8-hydroxy-5-(4-hydroxyphenyl)-12,12-dimethyl-9-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),8,13-tetraen-6-one

登记号

• PubChem SID: 164248289
• PubChem CID: 3390092

理论计算性质

• Acid pKa: 9.349573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.6603527
• LogD (pH = 7.4): 5.655584
• Log P: 5.6604137
• 摩尔折射率: 118.3318 cm^3
• 极化性: 44.60467 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds