prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C23H23Cl2NO8 — CID 93089938

About prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 93089938) has the molecular formula C23H23Cl2NO8 and a molecular weight of 512.34 g/mol. Its IUPAC name is prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 93089938
• Molecular Formula: C23H23Cl2NO8
• Molecular Weight: 512.34 g/mol
• Exact Mass: 511.08
• IUPAC Name: prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: C=CCOC(=O)[C@H]1O[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H23Cl2NO8/c1-2-10-32-22(31)21-19(29)18(28)20(30)23(34-21)33-16(27)11-12-6-3-4-9-15(12)26-17-13(24)7-5-8-14(17)25/h2-9,18-21,23,26,28-30H,1,10-11H2/t18-,19-,20-,21+,23+/m1/s1
• InChIKey: WNQJKISLWOVAQH-YFZQLAKJSA-N
• XLogP: 2.36
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.34
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 93089938) is prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)[C@H]1O[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is WNQJKISLWOVAQH-YFZQLAKJSA-N. The full InChI is InChI=1S/C23H23Cl2NO8/c1-2-10-32-22(31)21-19(29)18(28)20(30)23(34-21)33-16(27)11-12-6-3-4-9-15(12)26-17-13(24)7-5-8-14(17)25/h2-9,18-21,23,26,28-30H,1,10-11H2/t18-,19-,20-,21+,23+/m1/s1.

What are the key properties of prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 512.34 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,3R,4R,5R,6R)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 93089938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).