(4aS,7S,7aR)-4,7-dimethyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-one

• ChemBase ID: 128575
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: O=C1OC=C([C@H]2CC[C@@H]([C@@H]12)C)C
• Canonical SMILES: C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C
• InChI: InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
• InChIKey: ZDKZHVNKFOXMND-NBEYISGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7S,7aR)-4,7-dimethyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-one
• IUPAC Traditional name: nepetalactone
• Synonyms: Nepetalactone

Database IDs

• CAS Number: 490-10-8
• PubChem SID: 162222882
• PubChem CID: 161367
• Chemspider ID: 141747
• Wikipedia Title: Nepetalactone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9473275
• LogD (pH = 7.4): 1.9473275
• Log P: 1.9473275
• Molar Refractivity: 45.7547 cm^3
• Polarizability: 18.214201 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true