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

C24H38O15S7 — CID 159388284

IUPAC[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
SMILESO=C(CS)OCC(CO)(COC(=O)CS)COC(=O)CS.O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChIInChI=1S/C13H20O8S4.C11H18O7S3/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25;12-4-11(5-16-8(13)1-19,6-17-9(14)2-20)7-18-10(15)3-21/h22-25H,1-8H2;12,19-21H,1-7H2
InChIKeyLLTZCAHXIVCDNM-UHFFFAOYSA-N
MW791.02 g/mol
LogP-0.75
Rot. Bonds22

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

[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate (PubChem CID 159388284) has the molecular formula C24H38O15S7 and a molecular weight of 791.02 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
PubChem CID159388284
Molecular FormulaC24H38O15S7
Molecular Weight791.02 g/mol
Exact Mass790.03
IUPAC Name[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
SMILESO=C(CS)OCC(CO)(COC(=O)CS)COC(=O)CS.O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChIInChI=1S/C13H20O8S4.C11H18O7S3/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25;12-4-11(5-16-8(13)1-19,6-17-9(14)2-20)7-18-10(15)3-21/h22-25H,1-8H2;12,19-21H,1-7H2
InChIKeyLLTZCAHXIVCDNM-UHFFFAOYSA-N
XLogP-0.75
TPSA204.33 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.02
LogP ≤ 5-0.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 140560376
[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 161492618
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267
[2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 122694798
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
[2-(hydroxymethyl)-2-(3-sulfanylpropanoyloxymethyl)-3-[3-(3-sulfanylpropanoylsulfonyl)propanoyloxy]propyl] 3-sulfanylpropanoate
CID 141246080
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
CID 54558149

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?
The IUPAC name of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate (CID 159388284) is [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate.
What is the SMILES notation for [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?
The canonical SMILES for [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate is O=C(CS)OCC(CO)(COC(=O)CS)COC(=O)CS.O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS.
What is the InChIKey of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?
The InChIKey is LLTZCAHXIVCDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8S4.C11H18O7S3/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25;12-4-11(5-16-8(13)1-19,6-17-9(14)2-20)7-18-10(15)3-21/h22-25H,1-8H2;12,19-21H,1-7H2.
What are the key properties of [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate?
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate has a molecular weight of 791.02 g/mol, XLogP of -0.75, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate is sourced from PubChem (CID 159388284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).