(6S)-2,2-dimethyl-3-oxaspiro[5.5]undec-7-en-9-one

• ChemBase ID: 180656
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C1=CC(=O)CC[C@@]21CC(OCC2)(C)C
• Canonical SMILES: O=C1CC[C@]2(C=C1)CCOC(C2)(C)C
• InChI: InChI=1S/C12H18O2/c1-11(2)9-12(7-8-14-11)5-3-10(13)4-6-12/h3,5H,4,6-9H2,1-2H3/t12-/m1/s1
• InChIKey: GVGDFGBIVDIXPA-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-2,2-dimethyl-3-oxaspiro[5.5]undec-7-en-9-one
• IUPAC Traditional name: (6S)-2,2-dimethyl-3-oxaspiro[5.5]undec-7-en-9-one

Database IDs

• PubChem SID: 164236566
• PubChem CID: 2288420

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9477193
• Log P: 1.9477193
• Molar Refractivity: 56.9707 cm^3
• Polarizability: 21.895538 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9477193

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds