acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate

C48H42Br2O12 — CID 158488923

IUPACacetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate
SMILESCC(=O)O.CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C(Br)(C(=O)O)C2C(=O)O.CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1(Br)C(=O)OC(=O)C21.O
InChIInChI=1S/C23H19BrO5.C23H17BrO4.C2H4O2.H2O/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)27)23(24,20(28)29)17(21)18(25)26;1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)26)23(24)17(21)18(25)28-20(23)27;1-2(3)4;/h3-12,17H,1-2H3,(H,25,26)(H,28,29);3-12,17H,1-2H3;1H3,(H,3,4);1H2
InChIKeyGHCKFJHAZUKOQP-UHFFFAOYSA-N
MW970.66 g/mol
LogP7.43
Rot. Bonds6

About acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate

acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate (PubChem CID 158488923) has the molecular formula C48H42Br2O12 and a molecular weight of 970.66 g/mol. Its IUPAC name is acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate.

Molecular Properties

Compound Nameacetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate
PubChem CID158488923
Molecular FormulaC48H42Br2O12
Molecular Weight970.66 g/mol
Exact Mass968.10
IUPAC Nameacetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate
SMILESCC(=O)O.CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C(Br)(C(=O)O)C2C(=O)O.CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1(Br)C(=O)OC(=O)C21.O
InChIInChI=1S/C23H19BrO5.C23H17BrO4.C2H4O2.H2O/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)27)23(24,20(28)29)17(21)18(25)26;1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)26)23(24)17(21)18(25)28-20(23)27;1-2(3)4;/h3-12,17H,1-2H3,(H,25,26)(H,28,29);3-12,17H,1-2H3;1H3,(H,3,4);1H2
InChIKeyGHCKFJHAZUKOQP-UHFFFAOYSA-N
XLogP7.43
TPSA220.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.66
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate with MolForge

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Related Compounds

2-Bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 129187230
2-Bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 137350542

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate?
The IUPAC name of acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate (CID 158488923) is acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate.
What is the SMILES notation for acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate?
The canonical SMILES for acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate is CC(=O)O.CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C(Br)(C(=O)O)C2C(=O)O.CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1(Br)C(=O)OC(=O)C21.O.
What is the InChIKey of acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate?
The InChIKey is GHCKFJHAZUKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO5.C23H17BrO4.C2H4O2.H2O/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)27)23(24,20(28)29)17(21)18(25)26;1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)26)23(24)17(21)18(25)28-20(23)27;1-2(3)4;/h3-12,17H,1-2H3,(H,25,26)(H,28,29);3-12,17H,1-2H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate?
acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate has a molecular weight of 970.66 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione;2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;hydrate is sourced from PubChem (CID 158488923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).