(4R,8R,9R,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: 194316
• 分子式: C19H24Cl2O7
• 平均质量: 435.29566
• 单一同位素质量: 434.08990847
• SMILES: C12[C@@H]3C(C(=C)C(=O)O3)[C@H](OC(=O)C(O)(CCl)C)CC(=C)C1C[C@H]([C@@]2(O)CCl)O
• Canonical SMILES: ClC[C@]1(O)[C@H](O)CC2C1[C@H]1OC(=O)C(=C)C1[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+/m1/s1
• InChIKey: NUVAJKJDTZTFLK-FSBQQLRESA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,9R,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: (4R,8R,9R,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: 164250226
• PubChem CID: 16398294

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

• 分类: Rare Genuine Natural Compounds