(1R,2S,5R,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: 216616
• 分子式: C20H36O5
• 平均质量: 356.49684
• 单一同位素质量: 356.25627425
• SMILES: [C@]12([C@]3(OC(CC3)(CCO)CO)[C@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C
• Canonical SMILES: OCCC1(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+/m0/s1
• InChIKey: XYPPDQHBNJURHU-NSGLWTTCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5R,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,2S,5R,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol

登记号

• PubChem SID: 164272526
• PubChem CID: 12304971

理论计算性质

• Acid pKa: 14.110689
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8125387
• 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

分子性质

产品相关信息

• 分类: Genuine Natural Compounds