methyl (1S,4aR,5S)-5-{2-[2-(hydroxymethyl)furan-3-yl]ethyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase编号: 194213
• 分子式: C22H32O4
• 平均质量: 360.48708
• 单一同位素质量: 360.2300595
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CO)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CO)C
• InChI: InChI=1S/C22H32O4/c1-15-6-9-19-21(2,11-5-12-22(19,3)20(24)25-4)17(15)8-7-16-10-13-26-18(16)14-23/h10,13,17,19,23H,1,5-9,11-12,14H2,2-4H3/t17-,19?,21+,22-/m0/s1
• InChIKey: USJUZEYYTPWSSZ-XHQJWINKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5S)-5-{2-[2-(hydroxymethyl)furan-3-yl]ethyl}-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-5-{2-[2-(hydroxymethyl)furan-3-yl]ethyl}-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164250123
• PubChem CID: 16398265

理论计算性质

• Acid pKa: 13.795129
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.433792
• LogD (pH = 7.4): 4.433792
• Log P: 4.433792
• 摩尔折射率: 101.4666 cm^3
• 极化性: 39.943226 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 6
• 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