(4R,6R)-12-(propan-2-ylidene)-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione

• ChemBase ID: 82140
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: O1[C@@H]2[C@@H]1C(=O)C1C(C2=O)C2C(=C(C)C)C1C=C2
• Canonical SMILES: O=C1C2C3C=CC(C2C(=O)[C@H]2[C@H]1O2)C3=C(C)C
• InChI: InChI=1S/C14H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(15)13-14(17-13)12(10)16/h3-4,6-7,9-10,13-14H,1-2H3/t6?,7?,9?,10?,13-,14-/m0/s1
• InChIKey: HIVYPZWBGZBBND-FDXVHVCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6R)-12-(propan-2-ylidene)-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• IUPAC Traditional name: (4R,6R)-12-(propan-2-ylidene)-5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• Synonyms: 12-(1-methylethylidene)-5-oxatetracyclo[7.2.1.0~2,8~.0~4,6~]dodec-10-ene-3,7-dione

Database IDs

• MDL Number: MFCD06796357
• PubChem SID: 162069259
• PubChem CID: 71299461

CALCULATED PROPERTIES

• Acid pKa: 15.935696
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4249387
• LogD (pH = 7.4): 1.4249387
• Log P: 1.4249387
• Molar Refractivity: 62.6961 cm^3
• Polarizability: 23.968966 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true