(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate

• ChemBase编号: 204585
• 分子式: C19H23ClO6
• 平均质量: 382.83532
• 单一同位素质量: 382.11831614
• SMILES: [C@@H]12[C@@H]3[C@H](C(=C)C(=O)O3)[C@@H](OC(=O)C(=C)C)CC(=C)[C@@H]1C[C@@H]([C@]2(O)CCl)O
• Canonical SMILES: ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C
• InChI: InChI=1S/C19H23ClO6/c1-8(2)17(22)25-12-5-9(3)11-6-13(21)19(24,7-20)15(11)16-14(12)10(4)18(23)26-16/h11-16,21,24H,1,3-7H2,2H3/t11-,12-,13-,14+,15-,16-,19+/m0/s1
• InChIKey: ONMAQPPVCANFPB-URUZQALBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate
• IUPAC传统名: (3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate

登记号

• PubChem SID: 164260495
• PubChem CID: 182337

理论计算性质

• Acid pKa: 12.797944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7852155
• LogD (pH = 7.4): 1.7852138
• Log P: 1.7852155
• 摩尔折射率: 93.5374 cm^3
• 极化性: 37.510086 Å^3
• 极化表面积: 93.06 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: Genuine Natural Compounds