(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase编号: 119199
• 分子式: C29H50O2
• 平均质量: 430.7061
• 单一同位素质量: 430.38108084
• SMILES: c12c(c(c(c(c1C)C)O)C)CC[C@](O2)(CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
• Canonical SMILES: C[C@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@H](CCCC(C)C)C
• InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m0/s1
• InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC传统名: (2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol
• 别名: (R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol

登记号

• PubChem SID: 162107790
• PubChem CID: 6560141

理论计算性质

• Acid pKa: 10.802178
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 10.507715
• LogD (pH = 7.4): 10.507546
• Log P: 10.507717
• 摩尔折射率: 135.3741 cm^3
• 极化性: 52.98319 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds