1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone

C8H12O5 — CID 101132991

IUPAC1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone
SMILESCC(=O)C1=CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O5/c1-4(10)5-3-13-6(2-9)8(12)7(5)11/h3,6-9,11-12H,2H2,1H3/t6-,7-,8-/m1/s1
InChIKeyUWLYOIRIBNJSDJ-BWZBUEFSSA-N
MW188.18 g/mol
LogP-1.43
Rot. Bonds2

About 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone

1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone (PubChem CID 101132991) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone
PubChem CID101132991
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone
SMILESCC(=O)C1=CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12O5/c1-4(10)5-3-13-6(2-9)8(12)7(5)11/h3,6-9,11-12H,2H2,1H3/t6-,7-,8-/m1/s1
InChIKeyUWLYOIRIBNJSDJ-BWZBUEFSSA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone with MolForge

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Related Compounds

N-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide
CID 6420194
(2R,3S,4S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol
CID 24885981
N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide
CID 163945969
(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile
CID 101132993
(1S,5S)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 101424433
N-[3-hydroxy-2-(hydroxymethyl)-4-methyl-3,4-dihydro-2H-pyran-6-yl]-N-methylacetamide
CID 163511226
(1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 23304314
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 163021693
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 138106590
glucopyranosyl radical
CID 57450511
methyl 5,7-bis(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162982633

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone?
The IUPAC name of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone (CID 101132991) is 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone?
The canonical SMILES for 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone is CC(=O)C1=CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone?
The InChIKey is UWLYOIRIBNJSDJ-BWZBUEFSSA-N. The full InChI is InChI=1S/C8H12O5/c1-4(10)5-3-13-6(2-9)8(12)7(5)11/h3,6-9,11-12H,2H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone?
1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone has a molecular weight of 188.18 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone is sourced from PubChem (CID 101132991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).