methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate

• ChemBase ID: 39716
• Molecular Formular: C12H10O6
• Molecular Mass: 250.2042
• Monoisotopic Mass: 250.04773804
• SMILES: C1(=C(C(=O)OC21C=CC(=O)C=C2)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(OC)C(=O)OC21C=CC(=O)C=C2
• InChI: InChI=1S/C12H10O6/c1-16-9-8(10(14)17-2)12(18-11(9)15)5-3-7(13)4-6-12/h3-6H,1-2H3
• InChIKey: YQBSITHZZJCGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
• IUPAC Traditional name: methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
• Synonyms: Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate

Database IDs

• MDL Number: MFCD03001190
• PubChem SID: 161003023
• PubChem CID: 2763379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79635
• LogD (pH = 7.4): 0.79635
• Log P: 0.79635
• Molar Refractivity: 62.1581 cm^3
• Polarizability: 23.08682 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%