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

C8H13BrO6 — CID 153298032

IUPAC1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
SMILES[2H]CC(=O)C1(Br)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13BrO6/c1-3(11)8(9)7(14)6(13)5(12)4(2-10)15-8/h4-7,10,12-14H,2H2,1H3/t4-,5+,6+,7-,8?/m1/s1/i1D
InChIKeyKHWOJIWDUARZGB-KSZMAAHLSA-N
MW286.10 g/mol
LogP-1.86
Rot. Bonds3

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

1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone (PubChem CID 153298032) has the molecular formula C8H13BrO6 and a molecular weight of 286.10 g/mol. Its IUPAC name is 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone.

Molecular Properties

Compound Name1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
PubChem CID153298032
Molecular FormulaC8H13BrO6
Molecular Weight286.10 g/mol
Exact Mass285.00
IUPAC Name1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
SMILES[2H]CC(=O)C1(Br)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13BrO6/c1-3(11)8(9)7(14)6(13)5(12)4(2-10)15-8/h4-7,10,12-14H,2H2,1H3/t4-,5+,6+,7-,8?/m1/s1/i1D
InChIKeyKHWOJIWDUARZGB-KSZMAAHLSA-N
XLogP-1.86
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
N-[(2R,3R,4R,5S,6R)-2-acetyl-2-bromo-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 67706697
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone?
The IUPAC name of 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone (CID 153298032) is 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone.
What is the SMILES notation for 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone?
The canonical SMILES for 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone is [2H]CC(=O)C1(Br)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone?
The InChIKey is KHWOJIWDUARZGB-KSZMAAHLSA-N. The full InChI is InChI=1S/C8H13BrO6/c1-3(11)8(9)7(14)6(13)5(12)4(2-10)15-8/h4-7,10,12-14H,2H2,1H3/t4-,5+,6+,7-,8?/m1/s1/i1D.
What are the key properties of 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone?
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone has a molecular weight of 286.10 g/mol, XLogP of -1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone is sourced from PubChem (CID 153298032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).