(1R,3Z,5R,7Z)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione

• ChemBase编号: 186908
• 分子式: C19H16O4
• 平均质量: 308.32794
• 单一同位素质量: 308.10485899
• SMILES: C\1(=C/c2occc2)/C(=O)[C@H]2C/C(=C/c3occc3)/C(=O)[C@@H](C1)C2
• Canonical SMILES: O=C1[C@@H]2C[C@H](C/C/1=C/c1ccco1)C(=O)/C(=C\c1ccco1)/C2
• InChI: InChI=1S/C19H16O4/c20-18-13-7-12(8-14(18)10-16-3-1-5-22-16)19(21)15(9-13)11-17-4-2-6-23-17/h1-6,10-13H,7-9H2/b14-10-,15-11-
• InChIKey: YNULTRHQOASKMT-HYQBVQLESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3Z,5R,7Z)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
• IUPAC传统名: (1R,3Z,5R,7Z)-3,7-bis(furan-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione

登记号

• PubChem SID: 164242818
• PubChem CID: 1756959

理论计算性质

• Acid pKa: 18.625559
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6051784
• LogD (pH = 7.4): 3.6051784
• Log P: 3.6051784
• 摩尔折射率: 85.9112 cm^3
• 极化性: 32.27327 Å^3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds