(1S,2R,4S,6S,8R,9S)-4-methyl-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione

• ChemBase ID: 85161
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: O1[C@]2([C@H]1C(=O)[C@H]1[C@H](C2=O)[C@@H]2C=C[C@@H]1C2)C
• Canonical SMILES: O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)[C@@]2([C@@H]1O2)C)C3
• InChI: InChI=1S/C12H12O3/c1-12-10(14)8-6-3-2-5(4-6)7(8)9(13)11(12)15-12/h2-3,5-8,11H,4H2,1H3/t5-,6-,7-,8-,11-,12-/m1/s1
• InChIKey: LIVPOSAQWZNHKT-IMCAPHPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4S,6S,8R,9S)-4-methyl-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• IUPAC Traditional name: (1S,2R,4S,6S,8R,9S)-4-methyl-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• Synonyms: 4-methyl-5-oxatetracyclo[7.2.1.0~2,8~.0~4,6~]dodec-10-ene-3,7-dione

Database IDs

• MDL Number: MFCD06796371
• PubChem SID: 162072277
• PubChem CID: 71299506

CALCULATED PROPERTIES

• Acid pKa: 16.304667
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2883351
• LogD (pH = 7.4): 1.2883351
• Log P: 1.2883351
• Molar Refractivity: 53.1278 cm^3
• Polarizability: 20.547812 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true