(1S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

• ChemBase ID: 119297
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C12(OC1C[C@H]1C([C@@H]2C1)(C)C)C
• Canonical SMILES: CC1(C)[C@@H]2CC3C([C@H]1C2)(C)O3
• InChI: InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m0/s1
• InChIKey: NQFUSWIGRKFAHK-KEMUHUQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^2,^4]octane
• IUPAC Traditional name: pinene oxide
• Synonyms: (1S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane

Database IDs

• PubChem SID: 162107483
• PubChem CID: 439800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9788337
• LogD (pH = 7.4): 1.9788337
• Log P: 1.9788337
• Molar Refractivity: 43.4058 cm^3
• Polarizability: 17.653168 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true