(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde

• ChemBase ID: 129038
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: CC1(CCC[C@]2([C@H]1CC=C([C@@H]2C=O)C=O)C)C
• Canonical SMILES: O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
• InChI: InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
• InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
• IUPAC Traditional name: polygodial
• Synonyms: Poligodial; Tadeodal; Tadeonal; Drim-7-ene-11,12-dial; Polygodial

Database IDs

• CAS Number: 6754-20-7
• PubChem SID: 162223339
• PubChem CID: 72503
• CHEMBL: 254550
• Chemspider ID: 65414
• Wikipedia Title: Polygodial

CALCULATED PROPERTIES

• Acid pKa: 13.679706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5326192
• LogD (pH = 7.4): 2.532619
• Log P: 2.5326192
• Molar Refractivity: 69.1067 cm^3
• Polarizability: 26.802181 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true