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

C20H29NO9S — CID 22812636

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 22812636) has the molecular formula C20H29NO9S and a molecular weight of 459.52 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 22812636
• Molecular Formula: C20H29NO9S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.16
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](SCCCCCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H29NO9S/c1-12(22)26-11-16-17(27-13(2)23)18(28-14(3)24)19(29-15(4)25)20(30-16)31-10-8-6-5-7-9-21/h16-20H,5-8,10-11H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1
• InChIKey: DXFHADRYHQXNIC-SWBPCFCJSA-N
• XLogP: 1.89
• TPSA: 138.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate (CID 22812636) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](SCCCCCC#N)[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-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate?

The InChIKey is DXFHADRYHQXNIC-SWBPCFCJSA-N. The full InChI is InChI=1S/C20H29NO9S/c1-12(22)26-11-16-17(27-13(2)23)18(28-14(3)24)19(29-15(4)25)20(30-16)31-10-8-6-5-7-9-21/h16-20H,5-8,10-11H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 459.52 g/mol, XLogP of 1.89, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 22812636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).