1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone

C8H13BrO7 — CID 141213691

IUPAC1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)Br
InChIInChI=1S/C8H13BrO7/c1-3(11)7(14)6(13)5(12)4(2-10)16-8(7,9)15/h4-6,10,12-15H,2H2,1H3/t4-,5-,6+,7+,8?/m1/s1
InChIKeyOZUMXPOCHLGNQL-WZPXOXCRSA-N
MW301.09 g/mol
LogP-2.54
Rot. Bonds2

About 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone

1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone (PubChem CID 141213691) has the molecular formula C8H13BrO7 and a molecular weight of 301.09 g/mol. Its IUPAC name is 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
PubChem CID141213691
Molecular FormulaC8H13BrO7
Molecular Weight301.09 g/mol
Exact Mass299.98
IUPAC Name1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)Br
InChIInChI=1S/C8H13BrO7/c1-3(11)7(14)6(13)5(12)4(2-10)16-8(7,9)15/h4-6,10,12-15H,2H2,1H3/t4-,5-,6+,7+,8?/m1/s1
InChIKeyOZUMXPOCHLGNQL-WZPXOXCRSA-N
XLogP-2.54
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
(2S,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(2R,3R,4S,5R)-2-fluoro-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 150112365
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The IUPAC name of 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone (CID 141213691) is 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone is CC(=O)[C@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)OC1(O)Br.
What is the InChIKey of 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The InChIKey is OZUMXPOCHLGNQL-WZPXOXCRSA-N. The full InChI is InChI=1S/C8H13BrO7/c1-3(11)7(14)6(13)5(12)4(2-10)16-8(7,9)15/h4-6,10,12-15H,2H2,1H3/t4-,5-,6+,7+,8?/m1/s1.
What are the key properties of 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone has a molecular weight of 301.09 g/mol, XLogP of -2.54, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone is sourced from PubChem (CID 141213691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).