(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-phenylacetate

• ChemBase编号: 186711
• 分子式: C23H24O5
• 平均质量: 380.43366
• 单一同位素质量: 380.16237387
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@H](CC(=C1C(=O)C=C2C)C)OC(=O)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1ccccc1)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C23H24O5/c1-12-9-16(24)19-13(2)10-17(21-14(3)23(26)28-22(21)20(12)19)27-18(25)11-15-7-5-4-6-8-15/h4-9,14,17,20-22H,10-11H2,1-3H3/t14-,17-,20-,21+,22+/m0/s1
• InChIKey: NNLJICJPZZZIFI-IUYIPFNFSA-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-phenylacetate
• 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-phenylacetate

登记号

• PubChem SID: 164242621
• PubChem CID: 11873373

理论计算性质

• Acid pKa: 15.018358
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3968406
• LogD (pH = 7.4): 3.3968406
• Log P: 3.3968406
• 摩尔折射率: 104.1604 cm^3
• 极化性: 40.573936 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

• 分类: Rare Derivatives of Natural Compounds