[(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methanol

• ChemBase编号: 200941
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: [C@@]12(C([C@@](CO)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
• Canonical SMILES: OC[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1cocc1)C
• InChI: InChI=1S/C20H30O2/c1-15-5-8-18-19(2,14-21)10-4-11-20(18,3)17(15)7-6-16-9-12-22-13-16/h9,12-13,17-18,21H,1,4-8,10-11,14H2,2-3H3/t17-,18?,19+,20+/m0/s1
• InChIKey: FZOWADKCRJKMDU-LTLCQPOLSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methanol
• IUPAC传统名: [(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methanol

登记号

• PubChem SID: 164256851
• PubChem CID: 16399746

理论计算性质

• Acid pKa: 18.592337
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.662783
• LogD (pH = 7.4): 4.662783
• Log P: 4.662783
• 摩尔折射率: 90.0616 cm^3
• 极化性: 35.507736 Å^3
• 极化表面积: 33.37 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