[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate

C20H32O12S5 — CID 140560376

About [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate

[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate (PubChem CID 140560376) has the molecular formula C20H32O12S5 and a molecular weight of 624.80 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
• PubChem CID: 140560376
• Molecular Formula: C20H32O12S5
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.05
• IUPAC Name: [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
• SMILES: O=C(CS)OCC(CO)(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)COC(=O)CS
• InChI: InChI=1S/C20H32O12S5/c21-6-19(9-28-14(22)1-33,10-29-15(23)2-34)7-27-8-20(11-30-16(24)3-35,12-31-17(25)4-36)13-32-18(26)5-37/h21,33-37H,1-13H2
• InChIKey: OPOIGEQFVXAFLD-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 160.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

The IUPAC name of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate (CID 140560376) is [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate.

What is the SMILES notation for [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

The canonical SMILES for [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate is O=C(CS)OCC(CO)(COCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)COC(=O)CS.

What is the InChIKey of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

The InChIKey is OPOIGEQFVXAFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O12S5/c21-6-19(9-28-14(22)1-33,10-29-15(23)2-34)7-27-8-20(11-30-16(24)3-35,12-31-17(25)4-36)13-32-18(26)5-37/h21,33-37H,1-13H2.

What are the key properties of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate?

[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate has a molecular weight of 624.80 g/mol, XLogP of -0.67, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate is sourced from PubChem (CID 140560376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).