(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate

C18H18N3O10- — CID 21146519

IUPAC(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1ccc(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2[O-])cc1
InChIInChI=1S/C18H18N3O10/c22-8-13-15(23)16(24)17(18(25)31-13)30-10-6-4-9(5-7-10)19-14-11(20(26)27)2-1-3-12(14)21(28)29/h1-7,13,15-19,22-24H,8H2/q-1/t13-,15-,16+,17-,18+/m1/s1
InChIKeyJEGZKGXMBUCJKK-LHKMKVQPSA-N
MW436.35 g/mol
LogP-0.21
Rot. Bonds7

About (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate

(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate (PubChem CID 21146519) has the molecular formula C18H18N3O10- and a molecular weight of 436.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
PubChem CID21146519
Molecular FormulaC18H18N3O10-
Molecular Weight436.35 g/mol
Exact Mass436.10
IUPAC Name(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1ccc(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2[O-])cc1
InChIInChI=1S/C18H18N3O10/c22-8-13-15(23)16(24)17(18(25)31-13)30-10-6-4-9(5-7-10)19-14-11(20(26)27)2-1-3-12(14)21(28)29/h1-7,13,15-19,22-24H,8H2/q-1/t13-,15-,16+,17-,18+/m1/s1
InChIKeyJEGZKGXMBUCJKK-LHKMKVQPSA-N
XLogP-0.21
TPSA200.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate?
The IUPAC name of (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate (CID 21146519) is (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate?
The canonical SMILES for (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate is O=[N+]([O-])c1cccc([N+](=O)[O-])c1Nc1ccc(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,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate?
The InChIKey is JEGZKGXMBUCJKK-LHKMKVQPSA-N. The full InChI is InChI=1S/C18H18N3O10/c22-8-13-15(23)16(24)17(18(25)31-13)30-10-6-4-9(5-7-10)19-14-11(20(26)27)2-1-3-12(14)21(28)29/h1-7,13,15-19,22-24H,8H2/q-1/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate?
(2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate has a molecular weight of 436.35 g/mol, XLogP of -0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-3-[4-(2,6-dinitroanilino)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate is sourced from PubChem (CID 21146519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).