methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

C24H25ClF3NO11 — CID 71763960

About methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 71763960) has the molecular formula C24H25ClF3NO11 and a molecular weight of 595.91 g/mol. Its IUPAC name is methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 71763960
• Molecular Formula: C24H25ClF3NO11
• Molecular Weight: 595.91 g/mol
• Exact Mass: 595.11
• IUPAC Name: methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@@H](Oc2ccc(Cl)cc2)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C24H25ClF3NO11/c1-11(30)36-10-18(37-12(2)31)20(38-13(3)32)21-19(29-23(34)24(26,27)28)16(9-17(40-21)22(33)35-4)39-15-7-5-14(25)6-8-15/h5-9,16,18-21H,10H2,1-4H3,(H,29,34)/t16-,18-,19-,20-,21-/m1/s1
• InChIKey: YQORPCDYHWGFCR-GHRYLNIYSA-N
• XLogP: 2.02
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.91
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 71763960) is methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@@H](Oc2ccc(Cl)cc2)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is YQORPCDYHWGFCR-GHRYLNIYSA-N. The full InChI is InChI=1S/C24H25ClF3NO11/c1-11(30)36-10-18(37-12(2)31)20(38-13(3)32)21-19(29-23(34)24(26,27)28)16(9-17(40-21)22(33)35-4)39-15-7-5-14(25)6-8-15/h5-9,16,18-21H,10H2,1-4H3,(H,29,34)/t16-,18-,19-,20-,21-/m1/s1.

What are the key properties of methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 595.91 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4R)-4-(4-chlorophenoxy)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 71763960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).