1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0?,?.0?,??]tetradec-13-ene-3,5,9,11-tetrone

• ChemBase ID: 101915
• Molecular Formular: C14H12O6
• Molecular Mass: 276.24148
• Monoisotopic Mass: 276.0633881
• SMILES: C12(C3C(C(=O)OC3=O)C(C3C1C(=O)OC3=O)C(=C2)C)C
• Canonical SMILES: CC1=CC2(C)C3C(C1C1C2C(=O)OC1=O)C(=O)OC3=O
• InChI: InChI=1S/C14H12O6/c1-4-3-14(2)8-6(10(15)19-12(8)17)5(4)7-9(14)13(18)20-11(7)16/h3,5-9H,1-2H3
• InChIKey: VPEBWHJXHKKKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0?,?.0?,??]tetradec-13-ene-3,5,9,11-tetrone
• IUPAC Traditional name: 1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0?,?.0?,??]tetradec-13-ene-3,5,9,11-tetrone
• Synonyms: 1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-3,5,9,11-tetraone

Database IDs

• CAS Number: 32251-35-7
• MDL Number: MFCD00180287
• PubChem SID: 162088265
• PubChem CID: 2795429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11853309
• LogD (pH = 7.4): 0.11853309
• Log P: 0.11853309
• Molar Refractivity: 63.3235 cm^3
• Polarizability: 25.220484 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%