(3aR,8R,8aR)-2,2,8-trimethyl-1,2,3,3a,8,8a-hexahydroazulene-5,6-dicarbaldehyde

• ChemBase ID: 130132
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: O=CC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@@H](C)C=C1C=O
• Canonical SMILES: O=CC1=C[C@H](C)[C@@H]2[C@H](C=C1C=O)CC(C2)(C)C
• InChI: InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1
• InChIKey: GUAUUIHVMRMGCT-MISXGVKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8R,8aR)-2,2,8-trimethyl-1,2,3,3a,8,8a-hexahydroazulene-5,6-dicarbaldehyde
• IUPAC Traditional name: (3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
• Synonyms: Velleral

Database IDs

• PubChem SID: 162224416
• PubChem CID: 14412869
• Chemspider ID: 20036851
• Wikipedia Title: Velleral

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.369979
• LogD (pH = 7.4): 2.369979
• Log P: 2.369979
• Molar Refractivity: 70.0561 cm^3
• Polarizability: 26.562332 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 341.125 °C
• Flash Point: 127.95 °C
• Density: 1.093 g/cm^3