[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate

C7H12O7 — CID 20743011

IUPAC[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate
SMILESCC(=O)OOC1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c1-3(9)13-14-7-6(11)5(10)4(2-8)12-7/h4-8,10-11H,2H2,1H3/t4-,5-,6-,7?/m1/s1
InChIKeyMUNCUYSETYHTQM-RKEPMNIXSA-N
MW208.17 g/mol
LogP-2.08
Rot. Bonds3

About [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate

[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate (PubChem CID 20743011) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate
PubChem CID20743011
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate
SMILESCC(=O)OOC1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c1-3(9)13-14-7-6(11)5(10)4(2-8)12-7/h4-8,10-11H,2H2,1H3/t4-,5-,6-,7?/m1/s1
InChIKeyMUNCUYSETYHTQM-RKEPMNIXSA-N
XLogP-2.08
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate
CID 130296995
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-deuterioacetate
CID 141299114
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzenecarboperoxoate
CID 174313829

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate?
The IUPAC name of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate (CID 20743011) is [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate.
What is the SMILES notation for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate?
The canonical SMILES for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate is CC(=O)OOC1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate?
The InChIKey is MUNCUYSETYHTQM-RKEPMNIXSA-N. The full InChI is InChI=1S/C7H12O7/c1-3(9)13-14-7-6(11)5(10)4(2-8)12-7/h4-8,10-11H,2H2,1H3/t4-,5-,6-,7?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate?
[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate has a molecular weight of 208.17 g/mol, XLogP of -2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] ethaneperoxoate is sourced from PubChem (CID 20743011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).