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

• ChemBase ID: 136370
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1ccc2c(c1)C(CC1(O2)COC1)O
• Canonical SMILES: OC1CC2(COC2)Oc2c1cccc2
• InChI: InChI=1S/C11H12O3/c12-9-5-11(6-13-7-11)14-10-4-2-1-3-8(9)10/h1-4,9,12H,5-7H2
• InChIKey: JLURKHCRYKLNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14586498
• PubChem SID: 162230640
• PubChem CID: 55279184

CALCULATED PROPERTIES

• Acid pKa: 14.129745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.761462
• LogD (pH = 7.4): 0.7614619
• Log P: 0.761462
• Molar Refractivity: 50.538 cm^3
• Polarizability: 20.069653 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H12O3

DETAILS

Sigma Aldrich - L500151

Other Notes
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