[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate

C19H28N2O10S — CID 124924108

About [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate (PubChem CID 124924108) has the molecular formula C19H28N2O10S and a molecular weight of 476.50 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
• PubChem CID: 124924108
• Molecular Formula: C19H28N2O10S
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.15
• IUPAC Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](NC(=S)N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H28N2O10S/c1-10(22)27-9-14-15(28-11(2)23)16(29-12(3)24)17(30-13(4)25)18(31-14)20-19(32)21-5-7-26-8-6-21/h14-18H,5-9H2,1-4H3,(H,20,32)/t14-,15+,16-,17+,18-/m0/s1
• InChIKey: YHICQBYMVKLAMY-RZFLPCETSA-N
• XLogP: -0.72
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate (CID 124924108) is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](NC(=S)N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is YHICQBYMVKLAMY-RZFLPCETSA-N. The full InChI is InChI=1S/C19H28N2O10S/c1-10(22)27-9-14-15(28-11(2)23)16(29-12(3)24)17(30-13(4)25)18(31-14)20-19(32)21-5-7-26-8-6-21/h14-18H,5-9H2,1-4H3,(H,20,32)/t14-,15+,16-,17+,18-/m0/s1.

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

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate has a molecular weight of 476.50 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).