6-methoxy-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one

• ChemBase ID: 136373
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: COc1ccc2c(c1)C(=O)CC1(O2)COC1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC1(O2)COC1
• InChI: InChI=1S/C12H12O4/c1-14-8-2-3-11-9(4-8)10(13)5-12(16-11)6-15-7-12/h2-4H,5-7H2,1H3
• InChIKey: DIZOJHVNWFYJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one
• IUPAC Traditional name: 6-methoxy-3H-spiro[1-benzopyran-2,3'-oxetane]-4-one
• Synonyms: 6-Methoxyspiro[chroman-2,3′-oxetan]-4-one

Database IDs

• MDL Number: MFCD14586496
• PubChem SID: 162230643
• PubChem CID: 71309763

CALCULATED PROPERTIES

• Acid pKa: 11.329872
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91892725
• LogD (pH = 7.4): 0.9188769
• Log P: 0.9189279
• Molar Refractivity: 56.1618 cm^3
• Polarizability: 22.053867 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H12O4

DETAILS

Sigma Aldrich - L500194

Other Notes
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