(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]propanoic acid

• ChemBase ID: 305090
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1=C(C(=O)[C@H]2[C@@H](C1)[C@@H](CC[C@H]2[C@H](C(=O)O)C)C)C
• Canonical SMILES: OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C(=O)C(=CC2)C)C)C
• InChI: InChI=1S/C15H22O3/c1-8-4-7-12(10(3)15(17)18)13-11(8)6-5-9(2)14(13)16/h5,8,10-13H,4,6-7H2,1-3H3,(H,17,18)/t8-,10-,11+,12+,13+/m1/s1
• InChIKey: IYDIAJDXEYNLGO-WSLQDRLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
• Synonyms: 5-Oxo-3-cadinen-12-oic acid; Arteannuin N

Database IDs

• CAS Number: 207446-92-2

CALCULATED PROPERTIES

• Acid pKa: 4.684104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.501528
• LogD (pH = 7.4): 0.72366595
• Log P: 3.3783364
• Molar Refractivity: 70.1588 cm^3
• Polarizability: 27.24559 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0