methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

C20H24F3NO12 — CID 102127678

About methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 102127678) has the molecular formula C20H24F3NO12 and a molecular weight of 528.41 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-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,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 102127678
• Molecular Formula: C20H24F3NO12
• Molecular Weight: 528.41 g/mol
• Exact Mass: 528.13
• IUPAC Name: methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: [2H]C1=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H24F3NO12/c1-8(25)32-7-14(34-10(3)27)16(35-11(4)28)17-15(24-19(30)20(21,22)23)12(33-9(2)26)6-13(36-17)18(29)31-5/h6,12,14-17H,7H2,1-5H3,(H,24,30)/t12-,14+,15+,16+,17+/m0/s1/i6D
• InChIKey: LVQOZYCUZNIYQU-BXGIBAOMSA-N
• XLogP: -0.15
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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,4S)-4-acetyloxy-5-deuterio-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,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 102127678) is methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-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,4S)-4-acetyloxy-5-deuterio-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,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is [2H]C1=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O.

What is the InChIKey of methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is LVQOZYCUZNIYQU-BXGIBAOMSA-N. The full InChI is InChI=1S/C20H24F3NO12/c1-8(25)32-7-14(34-10(3)27)16(35-11(4)28)17-15(24-19(30)20(21,22)23)12(33-9(2)26)6-13(36-17)18(29)31-5/h6,12,14-17H,7H2,1-5H3,(H,24,30)/t12-,14+,15+,16+,17+/m0/s1/i6D.

What are the key properties of methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-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 528.41 g/mol, XLogP of -0.15, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-4-acetyloxy-5-deuterio-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 102127678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).