1-[(2S)-2,5,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethan-1-one

• ChemBase ID: 187028
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O1[C@](C(=O)C)(CCC(=C1C)C)C
• Canonical SMILES: CC1=C(C)O[C@](CC1)(C)C(=O)C
• InChI: InChI=1S/C10H16O2/c1-7-5-6-10(4,9(3)11)12-8(7)2/h5-6H2,1-4H3/t10-/m0/s1
• InChIKey: WBJNIPXRTMFVGW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2,5,6-trimethyl-3,4-dihydro-2H-pyran-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2,5,6-trimethyl-3,4-dihydropyran-2-yl]ethanone

Database IDs

• PubChem SID: 164242938
• PubChem CID: 1546813

CALCULATED PROPERTIES

• Acid pKa: 17.999233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7549263
• LogD (pH = 7.4): 1.7549263
• Log P: 1.7549263
• Molar Refractivity: 49.443 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds