(1s,7s)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

• ChemBase ID: 151469
• Molecular Formular: C12H8O6
• Molecular Mass: 248.18832
• Monoisotopic Mass: 248.03208798
• SMILES: C1=C[C@H]2C3C(=O)OC(=O)C3[C@@H]1C1C2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)C2C1[C@@H]1C=C[C@H]2C2C1C(=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/t3-,4+,5?,6?,7?,8?
• InChIKey: XLOGCGOPKPCECW-YSXAZQPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,7s)-4,10-dioxatetracyclo[5.5.2.0^2,^6.0^8,^1^2]tetradec-13-ene-3,5,9,11-tetrone
• IUPAC Traditional name: (1s,7s)-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; 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
• PubChem SID: 162245622
• 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(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H8O6

DETAILS

Sigma Aldrich - 178586

Packaging
1 kg in glass bottle
25, 100 g in glass bottle