[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate

C18H23NO13 — CID 23584093

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 23584093) has the molecular formula C18H23NO13 and a molecular weight of 461.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 23584093
• Molecular Formula: C18H23NO13
• Molecular Weight: 461.38 g/mol
• Exact Mass: 461.12
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2NC(=O)OC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H23NO13/c1-7(20)26-6-12-13(28-8(2)21)14(29-9(3)22)15(30-10(4)23)17(31-12)27-5-11-16(24)32-18(25)19-11/h11-15,17H,5-6H2,1-4H3,(H,19,25)/t11-,12+,13+,14-,15+,17+/m0/s1
• InChIKey: VGHLHVOCQDYOJE-MCDJNTACSA-N
• XLogP: -1.28
• TPSA: 179.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.38
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate (CID 23584093) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2NC(=O)OC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is VGHLHVOCQDYOJE-MCDJNTACSA-N. The full InChI is InChI=1S/C18H23NO13/c1-7(20)26-6-12-13(28-8(2)21)14(29-9(3)22)15(30-10(4)23)17(31-12)27-5-11-16(24)32-18(25)19-11/h11-15,17H,5-6H2,1-4H3,(H,19,25)/t11-,12+,13+,14-,15+,17+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 461.38 g/mol, XLogP of -1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 23584093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).