6,10,10-trimethyl-5,7-dioxatricyclo[6.4.0.02,6]dodec-1(8)-ene-4,12-dione

• ChemBase ID: 188403
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C12(C(C3=C(O1)CC(CC3=O)(C)C)CC(=O)O2)C
• Canonical SMILES: O=C1CC2C(O1)(C)OC1=C2C(=O)CC(C1)(C)C
• InChI: InChI=1S/C13H16O4/c1-12(2)5-8(14)11-7-4-10(15)17-13(7,3)16-9(11)6-12/h7H,4-6H2,1-3H3
• InChIKey: OHLRVNRTMOJUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10,10-trimethyl-5,7-dioxatricyclo[6.4.0.0^2,^6]dodec-1(8)-ene-4,12-dione
• IUPAC Traditional name: 6,10,10-trimethyl-5,7-dioxatricyclo[6.4.0.0^2,^6]dodec-1(8)-ene-4,12-dione

Database IDs

• PubChem SID: 164244313
• PubChem CID: 3837065

CALCULATED PROPERTIES

• Acid pKa: 3.9686856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24834168
• LogD (pH = 7.4): -0.9357847
• Log P: 1.2044336
• Molar Refractivity: 61.1401 cm^3
• Polarizability: 23.823214 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