(1S,3S,4S,6R)-4-{[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl]sulfanyl}-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

• ChemBase编号: 185409
• 分子式: C20H34O2S
• 平均质量: 338.54776
• 单一同位素质量: 338.22795133
• SMILES: [C@H]12[C@H](C1(C)C)C[C@H]([C@](C2)(O)C)S[C@H]1C[C@@H]2[C@@H](C2(C)C)C[C@@]1(O)C
• Canonical SMILES: C[C@]1(O)C[C@H]2[C@@H](C[C@H]1S[C@H]1C[C@@H]3[C@H](C[C@]1(C)O)C3(C)C)C2(C)C
• InChI: InChI=1S/C20H34O2S/c1-17(2)11-7-15(19(5,21)9-13(11)17)23-16-8-12-14(18(12,3)4)10-20(16,6)22/h11-16,21-22H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,19+,20+/m1/s1
• InChIKey: VTOLOYGWYKBTJJ-CILRADMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,4S,6R)-4-{[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl]sulfanyl}-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
• IUPAC传统名: (1S,3S,4S,6R)-4-{[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl]sulfanyl}-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

登记号

• PubChem SID: 164241319
• PubChem CID: 14705263

理论计算性质

• Acid pKa: 14.151391
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.168067
• LogD (pH = 7.4): 3.168067
• Log P: 3.168067
• 摩尔折射率: 96.7057 cm^3
• 极化性: 38.95447 Å^3
• 极化表面积: 40.46 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: Rare Derivatives of Natural Compounds