methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C24H34N2O14 — CID 640286

About methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 640286) has the molecular formula C24H34N2O14 and a molecular weight of 574.54 g/mol. Its IUPAC name is methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 640286
• Molecular Formula: C24H34N2O14
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.20
• IUPAC Name: methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: C=CCNC(=O)O[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C24H34N2O14/c1-8-9-25-23(33)40-24(22(32)34-7)10-17(36-14(4)29)19(26-12(2)27)21(39-24)20(38-16(6)31)18(37-15(5)30)11-35-13(3)28/h8,17-21H,1,9-11H2,2-7H3,(H,25,33)(H,26,27)/t17-,18-,19-,20-,21-,24+/m0/s1
• InChIKey: YVBSPWNQZFDHJC-UIOPHLCSSA-N
• XLogP: -0.58
• TPSA: 208.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 640286) is methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C=CCNC(=O)O[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is YVBSPWNQZFDHJC-UIOPHLCSSA-N. The full InChI is InChI=1S/C24H34N2O14/c1-8-9-25-23(33)40-24(22(32)34-7)10-17(36-14(4)29)19(26-12(2)27)21(39-24)20(38-16(6)31)18(37-15(5)30)11-35-13(3)28/h8,17-21H,1,9-11H2,2-7H3,(H,25,33)(H,26,27)/t17-,18-,19-,20-,21-,24+/m0/s1.

What are the key properties of methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 574.54 g/mol, XLogP of -0.58, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(prop-2-enylcarbamoyloxy)-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 640286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).