(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol

C12H15NO7 — CID 100936426

IUPAC(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
SMILESO=[N+]([O-])c1ccccc1[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO7/c14-5-8-10(15)11(16)9(12(17)20-8)6-3-1-2-4-7(6)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10-,11-,12?/m1/s1
InChIKeyIBPCFGPMWGGQDP-PRFVCTMUSA-N
MW285.25 g/mol
LogP-0.89
Rot. Bonds3

About (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol

(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol (PubChem CID 100936426) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
PubChem CID100936426
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
SMILESO=[N+]([O-])c1ccccc1[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15NO7/c14-5-8-10(15)11(16)9(12(17)20-8)6-3-1-2-4-7(6)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10-,11-,12?/m1/s1
InChIKeyIBPCFGPMWGGQDP-PRFVCTMUSA-N
XLogP-0.89
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-(2-nitrophenyl)-2H-pyran
CID 67625262
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
4-(2-nitrophenyl)sulfanyl-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 3678684
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
CID 67980935
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
CID 90014729
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
CID 67175144

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol (CID 100936426) is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol is O=[N+]([O-])c1ccccc1[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol?
The InChIKey is IBPCFGPMWGGQDP-PRFVCTMUSA-N. The full InChI is InChI=1S/C12H15NO7/c14-5-8-10(15)11(16)9(12(17)20-8)6-3-1-2-4-7(6)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10-,11-,12?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol?
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol has a molecular weight of 285.25 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol is sourced from PubChem (CID 100936426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).