(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid

C20H29NO13 — CID 86757715

About (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid (PubChem CID 86757715) has the molecular formula C20H29NO13 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
• PubChem CID: 86757715
• Molecular Formula: C20H29NO13
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.16
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
• SMILES: CO[C@@]1(C(=O)O)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/C20H29NO13/c1-9(22)21-16-14(31-11(3)24)7-20(29-6,19(27)28)34-18(16)17(33-13(5)26)15(32-12(4)25)8-30-10(2)23/h14-18H,7-8H2,1-6H3,(H,21,22)(H,27,28)/t14-,15+,16+,17+,18+,20-/m0/s1
• InChIKey: OACJSJXGBWIXRR-DCDDNHAVSA-N
• XLogP: -0.93
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	2
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 (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid (CID 86757715) is (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid is CO[C@@]1(C(=O)O)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 (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid?

The InChIKey is OACJSJXGBWIXRR-DCDDNHAVSA-N. The full InChI is InChI=1S/C20H29NO13/c1-9(22)21-16-14(31-11(3)24)7-20(29-6,19(27)28)34-18(16)17(33-13(5)26)15(32-12(4)25)8-30-10(2)23/h14-18H,7-8H2,1-6H3,(H,21,22)(H,27,28)/t14-,15+,16+,17+,18+,20-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid has a molecular weight of 491.45 g/mol, XLogP of -0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 86757715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).