ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C21H30O13 — CID 177464036

About ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 177464036) has the molecular formula C21H30O13 and a molecular weight of 490.46 g/mol. Its IUPAC name is ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 177464036
• Molecular Formula: C21H30O13
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.17
• IUPAC Name: ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C21H30O13/c1-7-28-21(27)16-8-15(30-11(3)23)18(32-13(5)25)20(34-16)19(33-14(6)26)17(31-12(4)24)9-29-10(2)22/h15-20H,7-9H2,1-6H3/t15-,16-,17+,18+,19+,20+/m0/s1
• InChIKey: JYVFELQIKYAJST-VTYCOLDWSA-N
• XLogP: -0.00
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 177464036) is ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is JYVFELQIKYAJST-VTYCOLDWSA-N. The full InChI is InChI=1S/C21H30O13/c1-7-28-21(27)16-8-15(30-11(3)23)18(32-13(5)25)20(34-16)19(33-14(6)26)17(31-12(4)24)9-29-10(2)22/h15-20H,7-9H2,1-6H3/t15-,16-,17+,18+,19+,20+/m0/s1.

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

ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 490.46 g/mol, XLogP of -0.00, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 177464036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).