[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate

C8H13BrO8 — CID 142714224

IUPAC[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
SMILESO=C(CBr)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13BrO8/c9-1-4(11)17-8(15)7(14)6(13)5(12)3(2-10)16-8/h3,5-7,10,12-15H,1-2H2/t3-,5-,6+,7-,8?/m1/s1
InChIKeyBUGKZPZBDUVFHR-IANFNVNHSA-N
MW317.09 g/mol
LogP-2.96
Rot. Bonds3

About [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate

[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate (PubChem CID 142714224) has the molecular formula C8H13BrO8 and a molecular weight of 317.09 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
PubChem CID142714224
Molecular FormulaC8H13BrO8
Molecular Weight317.09 g/mol
Exact Mass315.98
IUPAC Name[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
SMILESO=C(CBr)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13BrO8/c9-1-4(11)17-8(15)7(14)6(13)5(12)3(2-10)16-8/h3,5-7,10,12-15H,1-2H2/t3-,5-,6+,7-,8?/m1/s1
InChIKeyBUGKZPZBDUVFHR-IANFNVNHSA-N
XLogP-2.96
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate with MolForge

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Related Compounds

bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 141311551
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 175420137
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
(2S,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate?
The IUPAC name of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate (CID 142714224) is [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate.
What is the SMILES notation for [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate?
The canonical SMILES for [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate is O=C(CBr)OC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate?
The InChIKey is BUGKZPZBDUVFHR-IANFNVNHSA-N. The full InChI is InChI=1S/C8H13BrO8/c9-1-4(11)17-8(15)7(14)6(13)5(12)3(2-10)16-8/h3,5-7,10,12-15H,1-2H2/t3-,5-,6+,7-,8?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate?
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate has a molecular weight of 317.09 g/mol, XLogP of -2.96, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate is sourced from PubChem (CID 142714224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).