(1S,2S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-ol

• ChemBase ID: 168120
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1[C@H](C[C@@H]([C@]2([C@@H]1O2)C)O)C(=C)C
• Canonical SMILES: CC(=C)[C@H]1C[C@H](O)[C@]2([C@@H](C1)O2)C
• InChI: InChI=1S/C10H16O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7-9,11H,1,4-5H2,2-3H3/t7-,8-,9+,10-/m0/s1
• InChIKey: OOALTXSJGCZLBF-QEYWKRMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-ol
• IUPAC Traditional name: (1S,2S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-ol
• Synonyms: (1S,2S,4S,6R)-1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptan-2-ol; (-)-1,6-Epoxyisodihydrocarveol

Database IDs

• CAS Number: 35692-59-2
• PubChem SID: 162262252
• PubChem CID: 10797190

CALCULATED PROPERTIES

• Acid pKa: 13.9017935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2441275
• LogD (pH = 7.4): 1.2441274
• Log P: 1.2441275
• Molar Refractivity: 46.6023 cm^3
• Polarizability: 18.759825 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - E589230

Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.