[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate

C13H16O7 — CID 174957513

IUPAC[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
SMILESO=C(O[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H16O7/c14-6-8(15)11-9(16)10(17)13(19-11)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10-,11+,13-/m1/s1
InChIKeyNPXRIRWRNXLLEJ-ZZBQETCWSA-N
MW284.26 g/mol
LogP-1.36
Rot. Bonds4

About [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate

[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate (PubChem CID 174957513) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
PubChem CID174957513
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
SMILESO=C(O[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H16O7/c14-6-8(15)11-9(16)10(17)13(19-11)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10-,11+,13-/m1/s1
InChIKeyNPXRIRWRNXLLEJ-ZZBQETCWSA-N
XLogP-1.36
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate
CID 70258736
(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-phenoxyoxolane-3,4-diol
CID 69116677
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-phenoxyoxolane-3,4-diol
CID 131855111
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2R,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] 3,5,6-tribenzyl-4-ethylpyridine-2-carboxylate
CID 70617356
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate (CID 174957513) is [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate is O=C(O[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate?
The InChIKey is NPXRIRWRNXLLEJ-ZZBQETCWSA-N. The full InChI is InChI=1S/C13H16O7/c14-6-8(15)11-9(16)10(17)13(19-11)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10-,11+,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate?
[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate has a molecular weight of 284.26 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate is sourced from PubChem (CID 174957513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).