1,9-dihydroxy-5,5-dimethyl-8-oxatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),10,12,14-tetraene-3,16-dione

• ChemBase编号: 183933
• 分子式: C17H16O5
• 平均质量: 300.30594
• 单一同位素质量: 300.09977361
• SMILES: C12(C(OC3=C1C(=O)CC(C3)(C)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C1(O)C(=O)c3c(C1(O2)O)cccc3
• InChI: InChI=1S/C17H16O5/c1-15(2)7-11(18)13-12(8-15)22-17(21)10-6-4-3-5-9(10)14(19)16(13,17)20/h3-6,20-21H,7-8H2,1-2H3
• InChIKey: XTAJCEXGQZCDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dihydroxy-5,5-dimethyl-8-oxatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2(7),10,12,14-tetraene-3,16-dione
• IUPAC传统名: 1,9-dihydroxy-5,5-dimethyl-8-oxatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2(7),10,12,14-tetraene-3,16-dione

登记号

• PubChem SID: 164239843
• PubChem CID: 3729357

理论计算性质

• Acid pKa: 9.641234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4438269
• LogD (pH = 7.4): 1.4413755
• Log P: 1.4438583
• 摩尔折射率: 78.6285 cm^3
• 极化性: 30.244284 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds