7-methyl-4H,5H,9H-furo[3,2-g]chromene-4,5,9-trione

• ChemBase ID: 108108
• Molecular Formular: C12H6O5
• Molecular Mass: 230.17304
• Monoisotopic Mass: 230.02152329
• SMILES: Cc1cc(=O)c2c(o1)C(=O)c1c(cco1)C2=O
• Canonical SMILES: Cc1cc(=O)c2c(o1)C(=O)c1c(C2=O)cco1
• InChI: InChI=1S/C12H6O5/c1-5-4-7(13)8-9(14)6-2-3-16-11(6)10(15)12(8)17-5/h2-4H,1H3
• InChIKey: HTALCQINWRTCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4H,5H,9H-furo[3,2-g]chromene-4,5,9-trione
• IUPAC Traditional name: 7-methylfuro[3,2-g]chromene-4,5,9-trione
• Synonyms: KHELLINQUINONE

Database IDs

• PubChem SID: 162106143
• PubChem CID: 264630

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6036008
• LogD (pH = 7.4): 0.6036008
• Log P: 0.6036008
• Molar Refractivity: 59.1013 cm^3
• Polarizability: 20.988924 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206101

MP Biomedicals Rare Chemical collection