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

C20H19Cl2NO9 — CID 102050943

IUPAC(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H19Cl2NO9/c21-10-6-9(24)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(25)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h1-4,6-7,15-18,20,23-24,26-28H,5H2,(H,29,30)/t15-,16-,17+,18-,20+/m0/s1
InChIKeyLACPFNRKLYVMOM-HBWRTXEVSA-N
MW488.28 g/mol
LogP1.42
Rot. Bonds6

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

(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 102050943) has the molecular formula C20H19Cl2NO9 and a molecular weight of 488.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID102050943
Molecular FormulaC20H19Cl2NO9
Molecular Weight488.28 g/mol
Exact Mass487.04
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H19Cl2NO9/c21-10-6-9(24)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(25)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h1-4,6-7,15-18,20,23-24,26-28H,5H2,(H,29,30)/t15-,16-,17+,18-,20+/m0/s1
InChIKeyLACPFNRKLYVMOM-HBWRTXEVSA-N
XLogP1.42
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.28
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 102050943) is (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LACPFNRKLYVMOM-HBWRTXEVSA-N. The full InChI is InChI=1S/C20H19Cl2NO9/c21-10-6-9(24)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(25)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h1-4,6-7,15-18,20,23-24,26-28H,5H2,(H,29,30)/t15-,16-,17+,18-,20+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 488.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102050943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).