6-(acetyloxy)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraen-3-yl acetate

• ChemBase ID: 85204
• Molecular Formular: C15H8Cl6O4
• Molecular Mass: 464.93962
• Monoisotopic Mass: 461.85537482
• SMILES: O(c1c2c(c(cc1)OC(=O)C)C1(C(C2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c2c1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)OC(=O)C
• InChI: InChI=1S/C15H8Cl6O4/c1-5(22)24-7-3-4-8(25-6(2)23)10-9(7)13(18)11(16)12(17)14(10,19)15(13,20)21/h3-4H,1-2H3
• InChIKey: WXXSGKCXJWWKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(acetyloxy)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraen-3-yl acetate
• IUPAC Traditional name: 6-(acetyloxy)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraen-3-yl acetate
• Synonyms: 6-(acetyloxy)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.0~2,7~]undeca-2,4,6,9-tetraen-3-yl acetate

Database IDs

• MDL Number: MFCD06796375
• PubChem SID: 162072320
• PubChem CID: 2795220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5545125
• LogD (pH = 7.4): 4.5545125
• Log P: 4.5545125
• Molar Refractivity: 97.4942 cm^3
• Polarizability: 38.181854 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true