methyl (4aR,5S,6R)-6-[(acetyloxy)methyl]-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-decahydronaphthalene-1-carboxylate

• ChemBase编号: 202948
• 分子式: C24H34O6
• 平均质量: 418.52316
• 单一同位素质量: 418.23553881
• SMILES: [C@@]12(C(C(C(=O)OC)(CCC2)C)CC[C@H]([C@@H]1CCc1c(occ1)C=O)COC(=O)C)C
• Canonical SMILES: COC(=O)C1(C)CCC[C@]2(C1CC[C@H]([C@@H]2CCc1ccoc1C=O)COC(=O)C)C
• InChI: InChI=1S/C24H34O6/c1-16(26)30-15-18-7-9-21-23(2,11-5-12-24(21,3)22(27)28-4)19(18)8-6-17-10-13-29-20(17)14-25/h10,13-14,18-19,21H,5-9,11-12,15H2,1-4H3/t18-,19-,21?,23+,24?/m0/s1
• InChIKey: ZHHSQWXVDIXZCB-DHNQURJDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aR,5S,6R)-6-[(acetyloxy)methyl]-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (4aR,5S,6R)-6-[(acetyloxy)methyl]-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-octahydronaphthalene-1-carboxylate

登记号

• PubChem SID: 164258858
• PubChem CID: 16400453

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3436904
• LogD (pH = 7.4): 4.3436904
• Log P: 4.3436904
• 摩尔折射率: 112.4604 cm^3
• 极化性: 44.113655 Å^3
• 极化表面积: 82.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds