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

• ChemBase ID: 130202
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
• IUPAC Traditional name: 5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
• Synonyms: Xanthoxal; Xanthoxin

Database IDs

• CAS Number: 8066-07-7
• PubChem SID: 162224486
• PubChem CID: 6504642; 5282222
• CHEBI ID: 32304
• Chemspider ID: 4445403
• Wikipedia Title: Xanthoxin

CALCULATED PROPERTIES

• Acid pKa: 15.139684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6246488
• LogD (pH = 7.4): 1.6246488
• Log P: 1.6246488
• Molar Refractivity: 72.3038 cm^3
• Polarizability: 27.79981 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 371.1°C
• Density: 1.15 g/mL