4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

• ChemBase ID: 128250
• Molecular Formular: C12O9
• Molecular Mass: 288.123
• Monoisotopic Mass: 287.95423158
• SMILES: O=c1oc(=O)c2c3c(c4c(c12)c(=O)oc4=O)c(=O)oc3=O
• Canonical SMILES: O=c1oc(=O)c2c1c1c(=O)oc(=O)c1c1c2c(=O)oc1=O
• InChI: InChI=1S/C12O9/c13-7-1-2(8(14)19-7)4-6(12(18)21-11(4)17)5-3(1)9(15)20-10(5)16
• InChIKey: NNYHMCFMPHPHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9,14-trioxatetracyclo[10.3.0.0^2,^6.0^7,^1^1]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
• IUPAC Traditional name: 4,9,14-trioxatetracyclo[10.3.0.0^2,^6.0^7,^1^1]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
• Synonyms: Mellitic anhydride

Database IDs

• CAS Number: 4253-24-1
• PubChem SID: 162222559
• PubChem CID: 255291
• Chemspider ID: 223826
• Wikipedia Title: Mellitic_anhydride

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3212593
• LogD (pH = 7.4): 0.3212593
• Log P: 0.3212593
• Molar Refractivity: 59.979 cm^3
• Polarizability: 22.112366 Å^3
• Polar Surface Area: 130.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R