[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate

C34H52O16S3 — CID 162695056

IUPAC[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CCSCCO)COC(=O)CCSCCO)(COC(=O)C=C)COC(=O)CCSCCO
InChIInChI=1S/C34H52O16S3/c1-4-27(38)45-21-33(22-46-28(39)5-2,24-48-30(41)7-13-51-16-10-35)19-44-20-34(23-47-29(40)6-3,25-49-31(42)8-14-52-17-11-36)26-50-32(43)9-15-53-18-12-37/h4-6,35-37H,1-3,7-26H2
InChIKeyWWGFTLWDIWKMIT-UHFFFAOYSA-N
MW812.97 g/mol
LogP1.14
Rot. Bonds34

About [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate

[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate (PubChem CID 162695056) has the molecular formula C34H52O16S3 and a molecular weight of 812.97 g/mol. Its IUPAC name is [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate.

Molecular Properties

Compound Name[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
PubChem CID162695056
Molecular FormulaC34H52O16S3
Molecular Weight812.97 g/mol
Exact Mass812.24
IUPAC Name[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CCSCCO)COC(=O)CCSCCO)(COC(=O)C=C)COC(=O)CCSCCO
InChIInChI=1S/C34H52O16S3/c1-4-27(38)45-21-33(22-46-28(39)5-2,24-48-30(41)7-13-51-16-10-35)19-44-20-34(23-47-29(40)6-3,25-49-31(42)8-14-52-17-11-36)26-50-32(43)9-15-53-18-12-37/h4-6,35-37H,1-3,7-26H2
InChIKeyWWGFTLWDIWKMIT-UHFFFAOYSA-N
XLogP1.14
TPSA227.72 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl] 3-prop-2-enoyloxypropanoate
CID 162695050
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
CID 59460256
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2-[[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2,2-bis[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propoxy]methyl]-2-[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propyl] 3-(2-methylpropylsulfanyl)propanoate
CID 140903576
2-[2-(2-hydroxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]propoxy]ethyl prop-2-enoate;bis(2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate)
CID 159661893
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(4-prop-2-enoyloxybutoxymethyl)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propoxy]propyl] 6-(3-oxopent-4-enoxy)hexanoate
CID 58445533
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate?
The IUPAC name of [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate (CID 162695056) is [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate.
What is the SMILES notation for [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate?
The canonical SMILES for [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CCSCCO)COC(=O)CCSCCO)(COC(=O)C=C)COC(=O)CCSCCO.
What is the InChIKey of [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate?
The InChIKey is WWGFTLWDIWKMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O16S3/c1-4-27(38)45-21-33(22-46-28(39)5-2,24-48-30(41)7-13-51-16-10-35)19-44-20-34(23-47-29(40)6-3,25-49-31(42)8-14-52-17-11-36)26-50-32(43)9-15-53-18-12-37/h4-6,35-37H,1-3,7-26H2.
What are the key properties of [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate?
[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate has a molecular weight of 812.97 g/mol, XLogP of 1.14, 34 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate is sourced from PubChem (CID 162695056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).