methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate

C8H9BrO5 — CID 10849257

IUPACmethyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H9BrO5/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h4,6,10-11H,2H2,1H3/t4-,6+/m1/s1
InChIKeyNDIFSTPPXPPKLH-XINAWCOVSA-N
MW265.06 g/mol
LogP-0.50
Rot. Bonds1

About methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate

methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate (PubChem CID 10849257) has the molecular formula C8H9BrO5 and a molecular weight of 265.06 g/mol. Its IUPAC name is methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
PubChem CID10849257
Molecular FormulaC8H9BrO5
Molecular Weight265.06 g/mol
Exact Mass263.96
IUPAC Namemethyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C8H9BrO5/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h4,6,10-11H,2H2,1H3/t4-,6+/m1/s1
InChIKeyNDIFSTPPXPPKLH-XINAWCOVSA-N
XLogP-0.50
TPSA83.83 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 ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate (CID 10849257) is methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate is COC(=O)C1=C(Br)C(=O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
The InChIKey is NDIFSTPPXPPKLH-XINAWCOVSA-N. The full InChI is InChI=1S/C8H9BrO5/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h4,6,10-11H,2H2,1H3/t4-,6+/m1/s1.
What are the key properties of methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate has a molecular weight of 265.06 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2-bromo-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 10849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).