2-methyl-4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),5,9,11(15)-pentaene-7,16-dione

• ChemBase ID: 220141
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occc1=O
• Canonical SMILES: Cc1c2oc(=O)c3c(c2cc2c1occc2=O)CCC3
• InChI: InChI=1S/C16H12O4/c1-8-14-12(13(17)5-6-19-14)7-11-9-3-2-4-10(9)16(18)20-15(8)11/h5-7H,2-4H2,1H3
• InChIKey: SQNSGWSEJHZJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),5,9,11(15)-pentaene-7,16-dione
• IUPAC Traditional name: 2-methyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),5,9,11(15)-pentaene-7,16-dione

Database IDs

• PubChem SID: 164276051
• PubChem CID: 17571985

CALCULATED PROPERTIES

• Acid pKa: 15.53264
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6688037
• LogD (pH = 7.4): 2.6688037
• Log P: 2.6688037
• Molar Refractivity: 73.2578 cm^3
• Polarizability: 27.554134 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds