2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde

• ChemBase ID: 126361
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: O=CC[C@@]1([C@@H]2[C@](C(=CCC2)C)(CC[C@H]1C)C)C
• Canonical SMILES: O=CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C
• InChI: InChI=1S/C16H26O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14+,15+,16+/m1/s1
• InChIKey: MPWIIQYWQOBNKS-UGUYLWEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]acetaldehyde
• IUPAC Traditional name: 2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetaldehyde
• Synonyms: (-)-Callicarpenal; 13,14,15,16-Tetranor-3-cleroden-12-al; Callicarpenal

Database IDs

• CAS Number: 161105-12-0
• PubChem SID: 162220695
• PubChem CID: 11107286
• Chemspider ID: 9282422
• Wikipedia Title: Callicarpenal

CALCULATED PROPERTIES

• Acid pKa: 16.003107
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6881442
• LogD (pH = 7.4): 3.6881442
• Log P: 3.6881442
• Molar Refractivity: 72.89 cm^3
• Polarizability: 28.596806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true