5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

• ChemBase编号: 130202
• 分子式: C15H22O3
• 平均质量: 250.33338
• 单一同位素质量: 250.15689456
• SMILES: C[C@@]12C[C@@H](O)CC(C)(C)[C@]1(/C=C/C(=C/C=O)/C)O2
• Canonical SMILES: O=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C
• InChI: InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/t12-,14+,15-/m0/s1
• InChIKey: ZTALKMXOHWQNIA-CFVMTHIKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
• IUPAC传统名: 5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
• 别名: Xanthoxal; Xanthoxin

登记号

• CAS号: 8066-07-7
• PubChem SID: 162224486
• PubChem CID: 6504642; 5282222
• CHEBI ID: 32304
• Chemspider ID: 4445403
• 维基百科标题: Xanthoxin

理论计算性质

• Acid pKa: 15.139684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6246488
• LogD (pH = 7.4): 1.6246488
• Log P: 1.6246488
• 摩尔折射率: 72.3038 cm^3
• 极化性: 27.79981 Å^3
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 371.1°C
• 密度: 1.15 g/mL