[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate

C18H26O10S2 — CID 11236666

About [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate

[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate (PubChem CID 11236666) has the molecular formula C18H26O10S2 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
• PubChem CID: 11236666
• Molecular Formula: C18H26O10S2
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.10
• IUPAC Name: [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1SCCS1
• InChI: InChI=1S/C18H26O10S2/c1-9(19)24-8-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13(5)23)18-29-6-7-30-18/h14-18H,6-8H2,1-5H3/t14-,15-,16+,17+/m1/s1
• InChIKey: HIMBJEFWXSLVNP-NCOADZHNSA-N
• XLogP: 1.08
• TPSA: 131.50 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?

The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate (CID 11236666) is [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?

The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1SCCS1.

What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?

The InChIKey is HIMBJEFWXSLVNP-NCOADZHNSA-N. The full InChI is InChI=1S/C18H26O10S2/c1-9(19)24-8-14(25-10(2)20)15(26-11(3)21)16(27-12(4)22)17(28-13(5)23)18-29-6-7-30-18/h14-18H,6-8H2,1-5H3/t14-,15-,16+,17+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?

[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate has a molecular weight of 466.53 g/mol, XLogP of 1.08, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate is sourced from PubChem (CID 11236666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).