5,7-dihydroxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-4-one

• ChemBase ID: 288908
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: O=C1OC(C)(C)Oc2cc(O)cc(O)c12
• Canonical SMILES: Oc1cc2OC(C)(C)OC(=O)c2c(c1)O
• InChI: InChI=1S/C10H10O5/c1-10(2)14-7-4-5(11)3-6(12)8(7)9(13)15-10/h3-4,11-12H,1-2H3
• InChIKey: SCUNOPZGRLWNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
• Synonyms: 5,7-Dihydroxy-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Database IDs

• CAS Number: 137571-73-4
• PubChem SID: 180674439
• PubChem CID: 3664843

CALCULATED PROPERTIES

• Acid pKa: 8.552396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0777106
• LogD (pH = 7.4): 2.0487468
• Log P: 2.0780926
• Molar Refractivity: 51.2129 cm^3
• Polarizability: 19.694798 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%