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

• ChemBase ID: 136369
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1ccc2c(c1)C(=O)CC1(O2)COC1
• Canonical SMILES: O=C1CC2(COC2)Oc2c1cccc2
• InChI: InChI=1S/C11H10O3/c12-9-5-11(6-13-7-11)14-10-4-2-1-3-8(9)10/h1-4H,5-7H2
• InChIKey: HMPVDZSDUNDEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14586499
• PubChem SID: 162230639
• PubChem CID: 55279185

CALCULATED PROPERTIES

• Acid pKa: 11.493448
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0765988
• LogD (pH = 7.4): 1.0765642
• Log P: 1.0765991
• Molar Refractivity: 49.6986 cm^3
• Polarizability: 19.513315 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - L500143

Other Notes
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