methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C21H31NO14 — CID 11800141

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

methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11800141) has the molecular formula C21H31NO14 and a molecular weight of 521.47 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 11800141
• Molecular Formula: C21H31NO14
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.17
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@](O)(C(=O)OC)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H31NO14/c1-7-31-20(28)22-16-14(33-11(3)24)8-21(29,19(27)30-6)36-18(16)17(35-13(5)26)15(34-12(4)25)9-32-10(2)23/h14-18,29H,7-9H2,1-6H3,(H,22,28)/t14-,15+,16+,17+,18+,21-/m0/s1
• InChIKey: DROMUDNYDCLEPC-VCIRBXAFSA-N
• XLogP: -0.89
• TPSA: 199.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11800141) is methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@](O)(C(=O)OC)C[C@@H]1OC(C)=O.

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

The InChIKey is DROMUDNYDCLEPC-VCIRBXAFSA-N. The full InChI is InChI=1S/C21H31NO14/c1-7-31-20(28)22-16-14(33-11(3)24)8-21(29,19(27)30-6)36-18(16)17(35-13(5)26)15(34-12(4)25)9-32-10(2)23/h14-18,29H,7-9H2,1-6H3,(H,22,28)/t14-,15+,16+,17+,18+,21-/m0/s1.

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

methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 521.47 g/mol, XLogP of -0.89, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11800141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).