(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H19Cl2NO8 — CID 46781256

IUPAC(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17-,18?,20+/m1/s1
InChIKeyJXIKYYSIYCILNG-AZYHFFFZSA-N
MW472.28 g/mol
LogP1.71
Rot. Bonds6

About (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46781256) has the molecular formula C20H19Cl2NO8 and a molecular weight of 472.28 g/mol. Its IUPAC name is (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID46781256
Molecular FormulaC20H19Cl2NO8
Molecular Weight472.28 g/mol
Exact Mass471.05
IUPAC Name(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17-,18?,20+/m1/s1
InChIKeyJXIKYYSIYCILNG-AZYHFFFZSA-N
XLogP1.71
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46781256) is (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JXIKYYSIYCILNG-AZYHFFFZSA-N. The full InChI is InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17-,18?,20+/m1/s1.
What are the key properties of (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 472.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46781256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).