[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate

C25H39N3O9S — CID 102219779

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 102219779) has the molecular formula C25H39N3O9S and a molecular weight of 557.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
• PubChem CID: 102219779
• Molecular Formula: C25H39N3O9S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.24
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=S)N[C@H]2CCCC[C@@H]2N2CCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H39N3O9S/c1-14(29)33-13-20-21(34-15(2)30)22(35-16(3)31)23(36-17(4)32)24(37-20)27-25(38)26-18-9-5-6-10-19(18)28-11-7-8-12-28/h18-24H,5-13H2,1-4H3,(H2,26,27,38)/t18-,19-,20+,21+,22-,23+,24+/m0/s1
• InChIKey: QTWSSJFYKFDQAA-HOASPINLSA-N
• XLogP: 0.94
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate (CID 102219779) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)N[C@H]2CCCC[C@@H]2N2CCCC2)[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-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate?

The InChIKey is QTWSSJFYKFDQAA-HOASPINLSA-N. The full InChI is InChI=1S/C25H39N3O9S/c1-14(29)33-13-20-21(34-15(2)30)22(35-16(3)31)23(36-17(4)32)24(37-20)27-25(38)26-18-9-5-6-10-19(18)28-11-7-8-12-28/h18-24H,5-13H2,1-4H3,(H2,26,27,38)/t18-,19-,20+,21+,22-,23+,24+/m0/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 557.67 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102219779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).