(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol

C13H18N2O7 — CID 22524556

IUPAC(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
SMILESCc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@H](C(O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9?,10-,11+,12+,13-/m0/s1
InChIKeyOGMMHVDSLPLLTH-WSNAZYMVSA-N
MW314.29 g/mol
LogP-0.88
Rot. Bonds5

About (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol

(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol (PubChem CID 22524556) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
PubChem CID22524556
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
SMILESCc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@H](C(O)CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9?,10-,11+,12+,13-/m0/s1
InChIKeyOGMMHVDSLPLLTH-WSNAZYMVSA-N
XLogP-0.88
TPSA145.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
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

(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
CID 7231161
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
4-[[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]amino]-N-hydroxy-3-methylbenzeneamine oxide
CID 163130820
2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
CID 2848917
2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848761
(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 1268314
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol (CID 22524556) is (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol is Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@H](C(O)CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
The InChIKey is OGMMHVDSLPLLTH-WSNAZYMVSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9?,10-,11+,12+,13-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol has a molecular weight of 314.29 g/mol, XLogP of -0.88, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol is sourced from PubChem (CID 22524556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).