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

• ChemBase ID: 136372
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1cc(c2c(c1)OC1(CC2=O)COC1)O
• Canonical SMILES: O=C1CC2(COC2)Oc2c1c(O)ccc2
• InChI: InChI=1S/C11H10O4/c12-7-2-1-3-9-10(7)8(13)4-11(15-9)5-14-6-11/h1-3,12H,4-6H2
• InChIKey: VOADICCVHMYXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one
• IUPAC Traditional name: 5-hydroxy-3H-spiro[1-benzopyran-2,3'-oxetane]-4-one
• Synonyms: 5-Hydroxyspiro[chroman-2,3′-oxetan]-4-one

Database IDs

• MDL Number: MFCD14586494
• PubChem SID: 162230642
• PubChem CID: 71309762

CALCULATED PROPERTIES

• Acid pKa: 9.936406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4230181
• LogD (pH = 7.4): 1.4217815
• Log P: 1.4230338
• Molar Refractivity: 51.6795 cm^3
• Polarizability: 20.158068 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H10O4

DETAILS

Sigma Aldrich - L500186

Other Notes
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