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

C21H31NO10S2 — CID 46196923

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 46196923) has the molecular formula C21H31NO10S2 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 46196923
• Molecular Formula: C21H31NO10S2
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.14
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](SCCCOCCCN=C=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H31NO10S2/c1-13(23)28-11-17-18(29-14(2)24)19(30-15(3)25)20(31-16(4)26)21(32-17)34-10-6-9-27-8-5-7-22-12-33/h17-21H,5-11H2,1-4H3/t17-,18-,19+,20+,21-/m1/s1
• InChIKey: QBEAOTGLSRZUTL-CRSSMBPESA-N
• XLogP: 1.70
• TPSA: 136.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate (CID 46196923) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is QBEAOTGLSRZUTL-CRSSMBPESA-N. The full InChI is InChI=1S/C21H31NO10S2/c1-13(23)28-11-17-18(29-14(2)24)19(30-15(3)25)20(31-16(4)26)21(32-17)34-10-6-9-27-8-5-7-22-12-33/h17-21H,5-11H2,1-4H3/t17-,18-,19+,20+,21-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 521.61 g/mol, XLogP of 1.70, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46196923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).