17-oxapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

• ChemBase ID: 57814
• Molecular Formular: C18H12O3
• Molecular Mass: 276.28608
• Monoisotopic Mass: 276.07864424
• SMILES: C12c3c(C(c4c1cccc4)C1C2C(=O)OC1=O)cccc3
• Canonical SMILES: O=C1OC(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1S/C18H12O3/c19-17-15-13-9-5-1-2-6-10(9)14(16(15)18(20)21-17)12-8-4-3-7-11(12)13/h1-8,13-16H
• InChIKey: PSKVQQJLLWSBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-oxapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione; 17-oxapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione
• IUPAC Traditional name: 17-oxapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione; 17-oxapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione
• Synonyms: 17-Oxapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~] nonadeca-2,4,6,9,11,13-hexaene-16,18-dione; 17-oxapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione

Database IDs

• MDL Number: MFCD00152427
• PubChem SID: 162062577
• PubChem CID: 138503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8735614
• LogD (pH = 7.4): 2.8735614
• Log P: 2.8735614
• Molar Refractivity: 76.0438 cm^3
• Polarizability: 29.610243 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false