(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase编号: 154909
• 分子式: C20H24O6
• 平均质量: 360.40096
• 单一同位素质量: 360.15728849
• SMILES: COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@H]([C@@H]1CO)CO)OC)O
• Canonical SMILES: OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C20H24O6/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/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
• InChIKey: OGFXBIXJCWAUCH-KPHUOKFYSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC传统名: (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• 别名: (1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol; (6R,7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol; (+)-Isolariciresinol; Isolariciresinol

登记号

• CAS号: 548-29-8
• MDL号: MFCD07784475
• PubChem SID: 162249047
• PubChem CID: 160521

理论计算性质

• Acid pKa: 9.838204
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.7804185
• LogD (pH = 7.4): 1.7788665
• Log P: 1.7804383
• 摩尔折射率: 97.8726 cm^3
• 极化性: 37.59442 Å^3
• 极化表面积: 99.38 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

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C20H24O6