(1R,2R,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol

• ChemBase编号: 119401
• 分子式: C20H36O5
• 平均质量: 356.49684
• 单一同位素质量: 356.25627425
• SMILES: [C@]12([C@]3(O[C@@](CC3)(CCO)CO)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C
• Canonical SMILES: OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O
• InChI: InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19+,20-/m1/s1
• InChIKey: XYPPDQHBNJURHU-RHFXQVJCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol
• IUPAC传统名: (1R,2R,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol
• 别名: ((1'R,2'R,5S,5'R,6'S,8a'S)-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalene]-5,5'-diyl)dimethanol

登记号

• PubChem SID: 162107570
• PubChem CID: 6708719

理论计算性质

• LogD (pH = 7.4): 0.81253856
• Log P: 0.8125387
• 摩尔折射率: 96.0707 cm^3
• 极化性: 38.571198 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.110689
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8125387

分子性质

产品相关信息

• 分类: Genuine Natural Compounds