(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene

• ChemBase ID: 127622
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@H]1CCC2=C1C[C@H](C(=C)C)CC[C@@H]2C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C
• InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
• InChIKey: ADIDQIZBYUABQK-RWMBFGLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene
• IUPAC Traditional name: guaiene
• Synonyms: Guajene; Guaiene

Database IDs

• CAS Number: 3691-12-1
• PubChem SID: 162221940
• PubChem CID: 5317844
• Wikipedia Title: Guaiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4626236
• LogD (pH = 7.4): 4.4626236
• Log P: 4.4626236
• Molar Refractivity: 67.2593 cm^3
• Polarizability: 26.500362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: α: 281-282 °C; α: 78-79 °C (@ 2.5 Torr); β: 281 °C