dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C10H12Br2O5 — CID 98524027

IUPACdimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@H]1C(=O)OC
InChIInChI=1S/C10H12Br2O5/c1-15-9(13)3-4(10(14)16-2)8-6(12)5(11)7(3)17-8/h3-8H,1-2H3/t3-,4+,5+,6-,7-,8-/m1/s1
InChIKeyYCJUEHAUUDTAAS-WNBCZPBOSA-N
MW372.01 g/mol
LogP0.87
Rot. Bonds2

About dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 98524027) has the molecular formula C10H12Br2O5 and a molecular weight of 372.01 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID98524027
Molecular FormulaC10H12Br2O5
Molecular Weight372.01 g/mol
Exact Mass369.91
IUPAC Namedimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@H]1C(=O)OC
InChIInChI=1S/C10H12Br2O5/c1-15-9(13)3-4(10(14)16-2)8-6(12)5(11)7(3)17-8/h3-8H,1-2H3/t3-,4+,5+,6-,7-,8-/m1/s1
InChIKeyYCJUEHAUUDTAAS-WNBCZPBOSA-N
XLogP0.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.01
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
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
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59319777
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
dimethyl 2-iodo-1,3-dioxolane-4,5-dicarboxylate
CID 130308368
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 11355719
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 98524027) is dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is YCJUEHAUUDTAAS-WNBCZPBOSA-N. The full InChI is InChI=1S/C10H12Br2O5/c1-15-9(13)3-4(10(14)16-2)8-6(12)5(11)7(3)17-8/h3-8H,1-2H3/t3-,4+,5+,6-,7-,8-/m1/s1.
What are the key properties of dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 372.01 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 98524027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).