7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde

• ChemBase编号: 304637
• 分子式: C20H30O4
• 平均质量: 334.4498
• 单一同位素质量: 334.21440944
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C1OOC(CC(=C1)C=O)O)C)(C)C
• Canonical SMILES: O=CC1=CC(OOC(C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15?,16-,17?,18+,20-/m0/s1
• InChIKey: FTQNGEYQJGYGFY-BRMFVYFYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
• IUPAC传统名: 3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-7-hydroxy-6,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
• 别名: Coronarin B

登记号

• CAS号: 119188-38-4

理论计算性质

• Acid pKa: 11.548394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6365693
• LogD (pH = 7.4): 3.636539
• Log P: 3.6365697
• 摩尔折射率: 93.1496 cm^3
• 极化性: 36.973896 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.0