7-hydroxy-3-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 197250
• 分子式: C38H54O5
• 平均质量: 590.83236
• 单一同位素质量: 590.39712483
• SMILES: c12c(c(c(Oc3c(=O)c4c(oc3)cc(cc4)O)c(c1C)C)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)Oc1coc2c(c1=O)ccc(c2)O)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C38H54O5/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-38(8)21-19-31-29(7)36(27(5)28(6)37(31)43-38)42-34-23-41-33-22-30(39)17-18-32(33)35(34)40/h17-18,22-26,39H,9-16,19-21H2,1-8H3/t25-,26-,38-/m1/s1
• InChIKey: BNDJSXGDRHCEBG-RRSLNQCHSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-{[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-yl]oxy}chromen-4-one

登记号

• PubChem SID: 164253160
• PubChem CID: 16398933

理论计算性质

• Acid pKa: 6.333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 11.701911
• LogD (pH = 7.4): 10.692904
• Log P: 11.760981
• 摩尔折射率: 176.8315 cm^3
• 极化性: 68.48769 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds