(1S,5R)-7,7-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]

• ChemBase ID: 222338
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C12([C@@H]3C([C@@H](C3)CC2)(C)C)OC1
• Canonical SMILES: CC1(C)[C@@H]2CCC3([C@H]1C2)CO3
• InChI: InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3/t7-,8+,10?/m1/s1
• InChIKey: OUXAABAEPHHZPC-HHCGNCNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-7,7-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
• IUPAC Traditional name: (1S,5R)-7,7-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]

Database IDs

• PubChem SID: 164278248
• PubChem CID: 11137350

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0068274
• LogD (pH = 7.4): 2.0068274
• Log P: 2.0068274
• Molar Refractivity: 43.588 cm^3
• Polarizability: 17.653168 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds