[(1S,2R,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-2-yl]methanol

• ChemBase编号: 203726
• 分子式: C20H32O3
• 平均质量: 320.46628
• 单一同位素质量: 320.23514488
• SMILES: [C@@]12(C(C(CO)(CCC2)C)CC[C@H]([C@@H]1CCc1cocc1)CO)C
• Canonical SMILES: OC[C@@H]1CCC2[C@]([C@H]1CCc1cocc1)(C)CCCC2(C)CO
• InChI: InChI=1S/C20H32O3/c1-19(14-22)9-3-10-20(2)17(6-4-15-8-11-23-13-15)16(12-21)5-7-18(19)20/h8,11,13,16-18,21-22H,3-7,9-10,12,14H2,1-2H3/t16-,17-,18?,19?,20+/m0/s1
• InChIKey: XAXWAJGTWLGWSN-UILHHMQZSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-2-yl]methanol
• IUPAC传统名: [(1S,2R,8aR)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-5,8a-dimethyl-octahydronaphthalen-2-yl]methanol

登记号

• PubChem SID: 164259636
• PubChem CID: 16400893

理论计算性质

• Acid pKa: 17.995647
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6517038
• LogD (pH = 7.4): 3.6517038
• Log P: 3.6517038
• 摩尔折射率: 92.1358 cm^3
• 极化性: 36.358414 Å^3
• 极化表面积: 53.6 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: Derivatives & analogs of Natural Compounds