methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate

C20H26F3NO10S — CID 71764309

About methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate

methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate (PubChem CID 71764309) has the molecular formula C20H26F3NO10S and a molecular weight of 529.49 g/mol. Its IUPAC name is methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate
• PubChem CID: 71764309
• Molecular Formula: C20H26F3NO10S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.12
• IUPAC Name: methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate
• SMILES: CCS[C@]1(C(=O)OC)C=C[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/C20H26F3NO10S/c1-6-35-19(18(29)30-5)8-7-13(24-17(28)20(21,22)23)15(34-19)16(33-12(4)27)14(32-11(3)26)9-31-10(2)25/h7-8,13-16H,6,9H2,1-5H3,(H,24,28)/t13-,14-,15-,16-,19+/m1/s1
• InChIKey: MGWSNBRRDZWIPX-HLTONANMSA-N
• XLogP: 1.04
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate (CID 71764309) is methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate is CCS[C@]1(C(=O)OC)C=C[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,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate?

The InChIKey is MGWSNBRRDZWIPX-HLTONANMSA-N. The full InChI is InChI=1S/C20H26F3NO10S/c1-6-35-19(18(29)30-5)8-7-13(24-17(28)20(21,22)23)15(34-19)16(33-12(4)27)14(32-11(3)26)9-31-10(2)25/h7-8,13-16H,6,9H2,1-5H3,(H,24,28)/t13-,14-,15-,16-,19+/m1/s1.

What are the key properties of methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate?

methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate has a molecular weight of 529.49 g/mol, XLogP of 1.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,6S)-6-ethylsulfanyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 71764309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).