(4S,4aS,7S,7aR)-4,7-dimethyl-octahydrocyclopenta[c]pyran-3-one

• ChemBase ID: 127852
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O=C1OC[C@@H]2[C@H](CC[C@@H]2[C@@H]1C)C
• Canonical SMILES: C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C
• InChI: InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
• InChIKey: LYEFRAMOOLOUKA-RBXMUDONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,7S,7aR)-4,7-dimethyl-octahydrocyclopenta[c]pyran-3-one
• IUPAC Traditional name: iridomyrmecin
• Synonyms: Iridomyrmexin; Iridomyrmecin

Database IDs

• CAS Number: 485-43-8
• PubChem SID: 162222169
• PubChem CID: 442427
• Chemspider ID: 390867
• Wikipedia Title: Iridomyrmecin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.05696
• LogD (pH = 7.4): 2.05696
• Log P: 2.05696
• Molar Refractivity: 45.8512 cm^3
• Polarizability: 18.457602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true