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

• ChemBase编号: 206167
• 分子式: C19H24Cl2O7
• 平均质量: 435.29566
• 单一同位素质量: 434.08990847
• SMILES: [C@@H]12[C@@H]3[C@H](C(=C)C(=O)O3)[C@@H](OC(=O)C(O)(CCl)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(CCl)(O)C
• InChI: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18?,19+/m0/s1
• InChIKey: NUVAJKJDTZTFLK-HTPAGNOZSA-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 3-chloro-2-hydroxy-2-methylpropanoate
• 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 3-chloro-2-hydroxy-2-methylpropanoate

登记号

• PubChem SID: 164262077
• PubChem CID: 14021483

理论计算性质

• Acid pKa: 11.788896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.89200246
• LogD (pH = 7.4): 0.89198494
• Log P: 0.89200264
• 摩尔折射率: 100.0367 cm^3
• 极化性: 40.33731 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:1)
• 分类: Rare Genuine Natural Compounds