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

C12H13Cl2NO8 — CID 18651653

IUPAC(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO8/c13-5-1-4(15(20)21)2-6(14)11(5)23-12-10(19)9(18)8(17)7(3-16)22-12/h1-2,7-10,12,16-19H,3H2/t7-,8-,9+,10-,12+/m1/s1
InChIKeyBJUJHKQUMHZZJW-GPTQDWHKSA-N
MW370.14 g/mol
LogP0.08
Rot. Bonds4

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

(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 18651653) has the molecular formula C12H13Cl2NO8 and a molecular weight of 370.14 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID18651653
Molecular FormulaC12H13Cl2NO8
Molecular Weight370.14 g/mol
Exact Mass369.00
IUPAC Name(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO8/c13-5-1-4(15(20)21)2-6(14)11(5)23-12-10(19)9(18)8(17)7(3-16)22-12/h1-2,7-10,12,16-19H,3H2/t7-,8-,9+,10-,12+/m1/s1
InChIKeyBJUJHKQUMHZZJW-GPTQDWHKSA-N
XLogP0.08
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 50.08
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 18651653) is (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is O=[N+]([O-])c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BJUJHKQUMHZZJW-GPTQDWHKSA-N. The full InChI is InChI=1S/C12H13Cl2NO8/c13-5-1-4(15(20)21)2-6(14)11(5)23-12-10(19)9(18)8(17)7(3-16)22-12/h1-2,7-10,12,16-19H,3H2/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 370.14 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 18651653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).