methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C8H9BrO5 — CID 142490120

IUPACmethyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C8H9BrO5/c1-13-8(12)2-3(9)7-5(11)4(10)6(2)14-7/h4-7,10-11H,1H3/t4-,5+,6+,7-/m1/s1
InChIKeyLXXTZHRGSLHBAL-JRTVQGFMSA-N
MW265.06 g/mol
LogP-0.69
Rot. Bonds1

About methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 142490120) has the molecular formula C8H9BrO5 and a molecular weight of 265.06 g/mol. Its IUPAC name is methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID142490120
Molecular FormulaC8H9BrO5
Molecular Weight265.06 g/mol
Exact Mass263.96
IUPAC Namemethyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C8H9BrO5/c1-13-8(12)2-3(9)7-5(11)4(10)6(2)14-7/h4-7,10-11H,1H3/t4-,5+,6+,7-/m1/s1
InChIKeyLXXTZHRGSLHBAL-JRTVQGFMSA-N
XLogP-0.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.06
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 142490120) is methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)[C@H]2O[C@@H]1[C@H](O)[C@@H]2O.
What is the InChIKey of methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is LXXTZHRGSLHBAL-JRTVQGFMSA-N. The full InChI is InChI=1S/C8H9BrO5/c1-13-8(12)2-3(9)7-5(11)4(10)6(2)14-7/h4-7,10-11H,1H3/t4-,5+,6+,7-/m1/s1.
What are the key properties of methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 265.06 g/mol, XLogP of -0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S,6R)-3-bromo-5,6-dihydroxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142490120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).