3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate

C22H40O8S11 — CID 59488444

IUPAC3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCC(=O)OCCCO)OCCCO
InChIInChI=1S/C22H40O8S11/c23-3-1-5-29-20(25)9-32-13-35-12-31-7-8-41(28)19-39-17-37-16-38-18-40-22(27)11-34-15-36-14-33-10-21(26)30-6-2-4-24/h23-24H,1-19H2
InChIKeyDLCIWYKAJGEOAC-UHFFFAOYSA-N
MW785.29 g/mol
LogP5.10
Rot. Bonds31

About 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate

3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate (PubChem CID 59488444) has the molecular formula C22H40O8S11 and a molecular weight of 785.29 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
PubChem CID59488444
Molecular FormulaC22H40O8S11
Molecular Weight785.29 g/mol
Exact Mass783.97
IUPAC Name3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCC(=O)OCCCO)OCCCO
InChIInChI=1S/C22H40O8S11/c23-3-1-5-29-20(25)9-32-13-35-12-31-7-8-41(28)19-39-17-37-16-38-18-40-22(27)11-34-15-36-14-33-10-21(26)30-6-2-4-24/h23-24H,1-19H2
InChIKeyDLCIWYKAJGEOAC-UHFFFAOYSA-N
XLogP5.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.29
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate
CID 58671298
hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488438
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670520
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58671200
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58671322
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670889
S-[2-[2-[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670625
S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
CID 58671042
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488273
S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488459
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate
CID 59488115
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 59488184

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate (CID 59488444) is 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate is O=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCC(=O)OCCCO)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The InChIKey is DLCIWYKAJGEOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O8S11/c23-3-1-5-29-20(25)9-32-13-35-12-31-7-8-41(28)19-39-17-37-16-38-18-40-22(27)11-34-15-36-14-33-10-21(26)30-6-2-4-24/h23-24H,1-19H2.
What are the key properties of 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate has a molecular weight of 785.29 g/mol, XLogP of 5.10, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 59488444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).