3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

• ChemBase编号: 305719
• 分子式: C20H32O5
• 平均质量: 352.46508
• 单一同位素质量: 352.22497412
• SMILES: C1[C@H]([C@]([C@@H]2[C@@](C1)([C@@H]([C@H](CC2)CO)CCC1=CCOC1=O)C)(CO)C)O
• Canonical SMILES: OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CC[C@H]([C@@]2(C)CO)O
• InChI: InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3/t14-,15-,16+,17-,19+,20+/m1/s1
• InChIKey: LMOGEODVJJLYGW-UQZPWQSVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
• IUPAC传统名: 3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-octahydronaphthalen-1-yl]ethyl}-5H-furan-2-one
• 别名: 14-Deoxy-17-hydroxyandrographolide

登记号

• CAS号: 869384-82-7

理论计算性质

• Acid pKa: 14.368674
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7261462
• LogD (pH = 7.4): 1.7261461
• Log P: 1.7261462
• 摩尔折射率: 95.6432 cm^3
• 极化性: 37.782654 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder