(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate

C12H14NO8- — CID 21115851

IUPAC(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
SMILESO=[N+]([O-])c1ccc(O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2[O-])cc1
InChIInChI=1S/C12H14NO8/c14-5-8-9(15)10(16)11(12(17)21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-16H,5H2/q-1/t8-,9-,10+,11+,12+/m1/s1
InChIKeyVRANHXKHYNYKBN-GCHJQGSQSA-N
MW300.24 g/mol
LogP-1.86
Rot. Bonds4

About (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate

(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate (PubChem CID 21115851) has the molecular formula C12H14NO8- and a molecular weight of 300.24 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
PubChem CID21115851
Molecular FormulaC12H14NO8-
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
SMILESO=[N+]([O-])c1ccc(O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2[O-])cc1
InChIInChI=1S/C12H14NO8/c14-5-8-9(15)10(16)11(12(17)21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-16H,5H2/q-1/t8-,9-,10+,11+,12+/m1/s1
InChIKeyVRANHXKHYNYKBN-GCHJQGSQSA-N
XLogP-1.86
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
CID 87814818
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 21146519
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol
CID 170924644

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate?
The IUPAC name of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate (CID 21115851) is (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate.
What is the SMILES notation for (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate?
The canonical SMILES for (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate is O=[N+]([O-])c1ccc(O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2[O-])cc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate?
The InChIKey is VRANHXKHYNYKBN-GCHJQGSQSA-N. The full InChI is InChI=1S/C12H14NO8/c14-5-8-9(15)10(16)11(12(17)21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-16H,5H2/q-1/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate?
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate has a molecular weight of 300.24 g/mol, XLogP of -1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate is sourced from PubChem (CID 21115851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).