(3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde

• ChemBase编号: 304380
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c1(c(cc2c(c1)C=C([C@@H]([C@H]2c1ccc(c(c1)OC)O)CO)C=O)O)OC
• Canonical SMILES: O=CC1=Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3/t15-,20-/m0/s1
• InChIKey: PATMJUOZIPKVAS-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
• IUPAC传统名: (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
• 别名: 7,8,9,9-Tetradehydroisolariciresinol

登记号

• CAS号: 357645-16-0

理论计算性质

• Acid pKa: 9.366319
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8493013
• LogD (pH = 7.4): 1.8447146
• Log P: 1.8493601
• 摩尔折射率: 97.6627 cm^3
• 极化性: 36.950687 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder