(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol

• ChemBase编号: 119468
• 分子式: C15H24O5
• 平均质量: 284.34806
• 单一同位素质量: 284.16237387
• SMILES: C123[C@@H]4O[C@@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)O
• Canonical SMILES: O[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14+,15?/m1/s1
• InChIKey: BJDCWCLMFKKGEE-OIWMHUBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-ol
• IUPAC传统名: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-ol
• 别名: (3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-ol

登记号

• PubChem SID: 162107868
• PubChem CID: 16401027

理论计算性质

• Acid pKa: 12.114969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8382654
• LogD (pH = 7.4): 2.838257
• Log P: 2.8382654
• 摩尔折射率: 69.9093 cm^3
• 极化性: 28.899292 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds