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

• ChemBase编号: 205909
• 分子式: C19H34O4
• 平均质量: 326.47086
• 单一同位素质量: 326.24570957
• SMILES: [C@]12([C@]3(O[C@](CC3)(CO)C)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C
• Canonical SMILES: OC[C@@]1(C)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O
• InChI: InChI=1S/C19H34O4/c1-13-5-6-14-17(3,12-21)15(22)7-8-18(14,4)19(13)10-9-16(2,11-20)23-19/h13-15,20-22H,5-12H2,1-4H3/t13-,14?,15+,16-,17+,18+,19-/m1/s1
• InChIKey: RUJVTNAFWZHAOM-IGMPPWPJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261819
• PubChem CID: 16401479

理论计算性质

• Acid pKa: 14.125386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7994889
• LogD (pH = 7.4): 1.7994888
• Log P: 1.7994889
• 摩尔折射率: 89.6616 cm^3
• 极化性: 36.09447 Å^3
• 极化表面积: 69.92 Å^2
• 可自由旋转的化学键: 2
• 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