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

C10H10Br4O5 — CID 98048307

IUPACdimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@]1(Br)C(=O)OC
InChIInChI=1S/C10H10Br4O5/c1-17-7(15)9(13)5-3(11)4(12)6(19-5)10(9,14)8(16)18-2/h3-6H,1-2H3/t3-,4+,5-,6-,9-,10-/m0/s1
InChIKeyGMDZKKHQHNONFC-HILWDSLTSA-N
MW529.80 g/mol
LogP1.91
Rot. Bonds2

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

dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 98048307) has the molecular formula C10H10Br4O5 and a molecular weight of 529.80 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID98048307
Molecular FormulaC10H10Br4O5
Molecular Weight529.80 g/mol
Exact Mass525.73
IUPAC Namedimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@]1(Br)C(=O)OC
InChIInChI=1S/C10H10Br4O5/c1-17-7(15)9(13)5-3(11)4(12)6(19-5)10(9,14)8(16)18-2/h3-6H,1-2H3/t3-,4+,5-,6-,9-,10-/m0/s1
InChIKeyGMDZKKHQHNONFC-HILWDSLTSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.80
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 15313020
tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate
CID 11656679
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
methyl (3S,5S,6S)-3,4,5-triacetyloxy-2-bromo-6-fluorooxane-2-carboxylate
CID 130330879
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98524027
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl (1S,2R,4S,4aR,8aS)-1,4-dibromo-3-oxospiro[4a,5,6,7,8,8a-hexahydro-4H-naphthalene-2,2'-oxolane]-1-carboxylate
CID 122385408
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 98048307) is dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@]1(Br)C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is GMDZKKHQHNONFC-HILWDSLTSA-N. The full InChI is InChI=1S/C10H10Br4O5/c1-17-7(15)9(13)5-3(11)4(12)6(19-5)10(9,14)8(16)18-2/h3-6H,1-2H3/t3-,4+,5-,6-,9-,10-/m0/s1.
What are the key properties of dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 529.80 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 98048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).