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

C18H27NO10S — CID 129449139

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

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate (PubChem CID 129449139) has the molecular formula C18H27NO10S and a molecular weight of 449.48 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
• PubChem CID: 129449139
• Molecular Formula: C18H27NO10S
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.14
• IUPAC Name: [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
• SMILES: CCCOC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H27NO10S/c1-6-7-24-18(30)19-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,30)/t13-,14+,15-,16+,17-/m1/s1
• InChIKey: HYYUGIUQUYOATK-BPKGMFCQSA-N
• XLogP: 0.37
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	0.37
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 [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate (CID 129449139) is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate is CCCOC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is HYYUGIUQUYOATK-BPKGMFCQSA-N. The full InChI is InChI=1S/C18H27NO10S/c1-6-7-24-18(30)19-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,30)/t13-,14+,15-,16+,17-/m1/s1.

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

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate has a molecular weight of 449.48 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 129449139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).