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

• ChemBase编号: 187545
• 分子式: C28H48O2
• 平均质量: 416.67952
• 单一同位素质量: 416.36543078
• SMILES: c12c(c(c(c(c1C)C)O)C)CC[C@H](O2)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C
• Canonical SMILES: C[C@@H](CCC[C@@H]1CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C28H48O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-18-26-24(7)27(29)22(5)23(6)28(26)30-25/h19-21,25,29H,8-18H2,1-7H3/t20-,21-,25-/m1/s1
• InChIKey: WCLCXQXLAQYYQC-DNRQZRRGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243455
• PubChem CID: 9806957

理论计算性质

• Acid pKa: 10.81183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 10.2271385
• LogD (pH = 7.4): 10.226974
• Log P: 10.22714
• 摩尔折射率: 130.7359 cm^3
• 极化性: 51.13725 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: Derivatives & analogs of Natural Compounds