4,10-dioxatetracyclo[5.5.2.0^{2,6}.0^{8,12}]tetradec-13-ene-3,5,9,11-tetrone

• ChemBase ID: 83465
• Molecular Formular: C12H8O6
• Molecular Mass: 248.18832
• Monoisotopic Mass: 248.03208798
• SMILES: O=C1C2C3C4C(C(C2C(=O)O1)C=C3)C(=O)OC4=O
• Canonical SMILES: O=C1OC(=O)C2C1C1C=CC2C2C1C(=O)OC2=O
• InChI: InChI=1S/C12H8O6/c13-9-5-3-1-2-4(7(5)11(15)17-9)8-6(3)10(14)18-12(8)16/h1-8H
• InChIKey: XLOGCGOPKPCECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dioxatetracyclo[5.5.2.0^{2,6}.0^{8,12}]tetradec-13-ene-3,5,9,11-tetrone; 4,10-dioxatetracyclo[5.5.2.0^2,^6.0^8,^1^2]tetradec-13-ene-3,5,9,11-tetrone
• IUPAC Traditional name: 4,10-dioxatetracyclo[5.5.2.0^{2,6}.0^{8,12}]tetradec-13-ene-3,5,9,11-tetrone; 4,10-dioxatetracyclo[5.5.2.0^2,^6.0^8,^1^2]tetradec-13-ene-3,5,9,11-tetrone
• Synonyms: Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic dianhydride; Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid dianhydride; 4,4a,8,8a-Tetrahydro-4,8-ethenobenzo[1,2-c:4,5-c']difuran-1,3,5,7(3aH,7aH)-tetraone; 双环[2.2.2]辛-7-烯-2,3,5,6-四羧酸二酐

Database IDs

• CAS Number: 1719-83-1
• EC Number: 217-009-2
• MDL Number: MFCD00082228
• Beilstein Number: 294213
• PubChem SID: 162070583
• PubChem CID: 102679

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4248753
• LogD (pH = 7.4): -0.4248753
• Log P: -0.4248753
• Molar Refractivity: 54.5664 cm^3
• Polarizability: 21.595592 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; ca 360°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%