[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate

C36H72O12S3Si3 — CID 173026662

IUPAC[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate
SMILESCCOC(CCCS)(O[SiH2]C)C(CC)(COC(C)=O)CO[Si](C)(CCCSC(C)=O)OCC(CC)(COC(C)=O)CO[Si](C)(CCCSC(C)=O)OCC
InChIInChI=1S/C36H72O12S3Si3/c1-12-34(25-41-30(5)37,26-45-53(10,44-15-4)23-17-21-50-32(7)39)27-46-54(11,24-18-22-51-33(8)40)47-29-35(13-2,28-42-31(6)38)36(43-14-3,48-52-9)19-16-20-49/h49H,12-29,52H2,1-11H3
InChIKeyVHELYQYOEJVZOX-UHFFFAOYSA-N
MW877.42 g/mol
LogP7.07
Rot. Bonds33

About [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate

[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate (PubChem CID 173026662) has the molecular formula C36H72O12S3Si3 and a molecular weight of 877.42 g/mol. Its IUPAC name is [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate.

Molecular Properties

Compound Name[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate
PubChem CID173026662
Molecular FormulaC36H72O12S3Si3
Molecular Weight877.42 g/mol
Exact Mass876.35
IUPAC Name[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate
SMILESCCOC(CCCS)(O[SiH2]C)C(CC)(COC(C)=O)CO[Si](C)(CCCSC(C)=O)OCC(CC)(COC(C)=O)CO[Si](C)(CCCSC(C)=O)OCC
InChIInChI=1S/C36H72O12S3Si3/c1-12-34(25-41-30(5)37,26-45-53(10,44-15-4)23-17-21-50-32(7)39)27-46-54(11,24-18-22-51-33(8)40)47-29-35(13-2,28-42-31(6)38)36(43-14-3,48-52-9)19-16-20-49/h49H,12-29,52H2,1-11H3
InChIKeyVHELYQYOEJVZOX-UHFFFAOYSA-N
XLogP7.07
TPSA142.12 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.42
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate with MolForge

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Related Compounds

[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate
CID 173026603
[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate
CID 173026618
[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate
CID 87186151
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
3-[1-[2,2-bis[1-(3-triethoxysilylpropylsulfanyl)ethoxymethyl]butoxy]ethylsulfanyl]propyl-diethoxy-methylsilane
CID 59408010
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584
bis[3-[diethoxy(methyl)silyl]propyl] carbonate
CID 54561598
4-[diethoxy(methyl)silyl]-2,2-diethylbutan-1-amine
CID 18538179
3-[3-[diethoxy(methyl)silyl]propylsulfanyl]-2-methylpropanamide
CID 23597776
[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
CID 123717356
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate?
The IUPAC name of [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate (CID 173026662) is [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate.
What is the SMILES notation for [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate?
The canonical SMILES for [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate is CCOC(CCCS)(O[SiH2]C)C(CC)(COC(C)=O)CO[Si](C)(CCCSC(C)=O)OCC(CC)(COC(C)=O)CO[Si](C)(CCCSC(C)=O)OCC.
What is the InChIKey of [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate?
The InChIKey is VHELYQYOEJVZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O12S3Si3/c1-12-34(25-41-30(5)37,26-45-53(10,44-15-4)23-17-21-50-32(7)39)27-46-54(11,24-18-22-51-33(8)40)47-29-35(13-2,28-42-31(6)38)36(43-14-3,48-52-9)19-16-20-49/h49H,12-29,52H2,1-11H3.
What are the key properties of [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate?
[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate has a molecular weight of 877.42 g/mol, XLogP of 7.07, 33 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate is sourced from PubChem (CID 173026662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).