[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate

C13H15NO9 — CID 70354647

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate
SMILESO=C(OC1([N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H15NO9/c15-6-8-9(16)10(17)11(18)13(22-8,14(20)21)23-12(19)7-4-2-1-3-5-7/h1-5,8-11,15-18H,6H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyGPHAWRRWYGYYBN-TWEVDUBQSA-N
MW329.26 g/mol
LogP-1.75
Rot. Bonds4

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate (PubChem CID 70354647) has the molecular formula C13H15NO9 and a molecular weight of 329.26 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate
PubChem CID70354647
Molecular FormulaC13H15NO9
Molecular Weight329.26 g/mol
Exact Mass329.07
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate
SMILESO=C(OC1([N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H15NO9/c15-6-8-9(16)10(17)11(18)13(22-8,14(20)21)23-12(19)7-4-2-1-3-5-7/h1-5,8-11,15-18H,6H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyGPHAWRRWYGYYBN-TWEVDUBQSA-N
XLogP-1.75
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R)-5-(hydroxymethyl)-2-nitro-2-phenoxyoxolane-3,4-diol
CID 67760147
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid
CID 175383573
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzenecarboperoxoate
CID 174313829
[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 67553086
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate
CID 102461634
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate (CID 70354647) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate is O=C(OC1([N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate?
The InChIKey is GPHAWRRWYGYYBN-TWEVDUBQSA-N. The full InChI is InChI=1S/C13H15NO9/c15-6-8-9(16)10(17)11(18)13(22-8,14(20)21)23-12(19)7-4-2-1-3-5-7/h1-5,8-11,15-18H,6H2/t8-,9-,10+,11-,13?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate has a molecular weight of 329.26 g/mol, XLogP of -1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate is sourced from PubChem (CID 70354647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).