(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-bromobutanoate

• ChemBase编号: 203752
• 分子式: C19H23BrO5
• 平均质量: 411.28692
• 单一同位素质量: 410.07288584
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)C(Br)CC)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: CCC(C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C)Br
• InChI: InChI=1S/C19H23BrO5/c1-5-11(20)19(23)24-13-7-9(3)14-12(21)6-8(2)15(14)17-16(13)10(4)18(22)25-17/h6,10-11,13,15-17H,5,7H2,1-4H3/t10-,11?,13-,15-,16+,17+/m0/s1
• InChIKey: PWDJYIKQWNCPJP-HIXQLWLASA-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-bromobutanoate
• 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-bromobutanoate

登记号

• PubChem SID: 164259662
• PubChem CID: 16400911

理论计算性质

• Acid pKa: 15.018352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3766265
• LogD (pH = 7.4): 3.3766265
• Log P: 3.3766265
• 摩尔折射率: 96.1931 cm^3
• 极化性: 37.45763 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds