[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

C40H70O14S6 — CID 101353625

IUPAC[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCSCCOCCCCCCOCCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C40H70O14S6/c1-3-39(27-49-33(41)9-19-55,28-50-34(42)10-20-56)31-53-37(45)13-23-59-25-17-47-15-7-5-6-8-16-48-18-26-60-24-14-38(46)54-32-40(4-2,29-51-35(43)11-21-57)30-52-36(44)12-22-58/h55-58H,3-32H2,1-2H3
InChIKeyIGSYPQSESHJVNH-UHFFFAOYSA-N
MW967.39 g/mol
LogP6.16
Rot. Bonds41

About [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (PubChem CID 101353625) has the molecular formula C40H70O14S6 and a molecular weight of 967.39 g/mol. Its IUPAC name is [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
PubChem CID101353625
Molecular FormulaC40H70O14S6
Molecular Weight967.39 g/mol
Exact Mass966.31
IUPAC Name[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCSCCOCCCCCCOCCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C40H70O14S6/c1-3-39(27-49-33(41)9-19-55,28-50-34(42)10-20-56)31-53-37(45)13-23-59-25-17-47-15-7-5-6-8-16-48-18-26-60-24-14-38(46)54-32-40(4-2,29-51-35(43)11-21-57)30-52-36(44)12-22-58/h55-58H,3-32H2,1-2H3
InChIKeyIGSYPQSESHJVNH-UHFFFAOYSA-N
XLogP6.16
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.39
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 134412888
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate
CID 171748187
[2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 146766427
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328
CID 173397805
CID 173397805
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The IUPAC name of [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (CID 101353625) is [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCSCCOCCCCCCOCCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS.
What is the InChIKey of [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
The InChIKey is IGSYPQSESHJVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O14S6/c1-3-39(27-49-33(41)9-19-55,28-50-34(42)10-20-56)31-53-37(45)13-23-59-25-17-47-15-7-5-6-8-16-48-18-26-60-24-14-38(46)54-32-40(4-2,29-51-35(43)11-21-57)30-52-36(44)12-22-58/h55-58H,3-32H2,1-2H3.
What are the key properties of [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate has a molecular weight of 967.39 g/mol, XLogP of 6.16, 41 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is sourced from PubChem (CID 101353625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).