dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

C14H16Br2O4 — CID 124922552

IUPACdimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@H](Br)[C@H](Br)[C@@H]21
InChIInChI=1S/C14H16Br2O4/c1-19-13(17)9-5-3-4-6(10(9)14(18)20-2)8-7(5)11(15)12(8)16/h3-12H,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12-/m0/s1
InChIKeyORAZXYAVSPPWHK-MACVEKMSSA-N
MW408.09 g/mol
LogP2.15
Rot. Bonds2

About dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (PubChem CID 124922552) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
PubChem CID124922552
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Namedimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@H](Br)[C@H](Br)[C@@H]21
InChIInChI=1S/C14H16Br2O4/c1-19-13(17)9-5-3-4-6(10(9)14(18)20-2)8-7(5)11(15)12(8)16/h3-12H,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12-/m0/s1
InChIKeyORAZXYAVSPPWHK-MACVEKMSSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate with MolForge

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Related Compounds

tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124837043
dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 92526608
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10659550
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98524027
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 10715298
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (CID 124922552) is dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@H](Br)[C@H](Br)[C@@H]21.
What is the InChIKey of dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The InChIKey is ORAZXYAVSPPWHK-MACVEKMSSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-19-13(17)9-5-3-4-6(10(9)14(18)20-2)8-7(5)11(15)12(8)16/h3-12H,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12-/m0/s1.
What are the key properties of dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate has a molecular weight of 408.09 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is sourced from PubChem (CID 124922552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).