(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-bromobenzoate

• ChemBase编号: 187979
• 分子式: C22H21BrO5
• 平均质量: 445.30314
• 单一同位素质量: 444.05723577
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)c3c(Br)cccc3)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@H](CC(=C1[C@@H]2C(=CC1=O)C)C)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C22H21BrO5/c1-10-8-15(24)17-11(2)9-16(19-12(3)21(25)28-20(19)18(10)17)27-22(26)13-6-4-5-7-14(13)23/h4-8,12,16,18-20H,9H2,1-3H3/t12-,16-,18-,19+,20+/m0/s1
• InChIKey: NLMRMQSEMQXYRV-DJKGFLTMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-bromobenzoate
• IUPAC传统名: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-bromobenzoate

登记号

• PubChem SID: 164243889
• PubChem CID: 16396931

理论计算性质

• Acid pKa: 15.018203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.385428
• LogD (pH = 7.4): 4.385428
• Log P: 4.385428
• 摩尔折射率: 107.7318 cm^3
• 极化性: 41.522617 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 3
• 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