[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate

C36H74O13S3Si3 — CID 173026603

IUPAC[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate
SMILESCCO[SiH2]OC(CCCS)(OCC)C(CC)(COC(C)=O)CO[Si](CCCSC(C)=O)(OCC)OCC(CC)(COC(C)=O)C(CCCS)(OCC)O[SiH2]C
InChIInChI=1S/C36H74O13S3Si3/c1-11-33(26-40-30(7)37,35(42-13-3,48-53-10)20-17-22-50)28-46-55(45-16-6,25-19-24-52-32(9)39)47-29-34(12-2,27-41-31(8)38)36(43-14-4,21-18-23-51)49-54-44-15-5/h50-51H,11-29,53-54H2,1-10H3
InChIKeyKTRYXVFIPSQSHA-UHFFFAOYSA-N
MW895.43 g/mol
LogP5.67
Rot. Bonds36

About [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate

[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate (PubChem CID 173026603) has the molecular formula C36H74O13S3Si3 and a molecular weight of 895.43 g/mol. Its IUPAC name is [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate.

Molecular Properties

Compound Name[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate
PubChem CID173026603
Molecular FormulaC36H74O13S3Si3
Molecular Weight895.43 g/mol
Exact Mass894.36
IUPAC Name[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate
SMILESCCO[SiH2]OC(CCCS)(OCC)C(CC)(COC(C)=O)CO[Si](CCCSC(C)=O)(OCC)OCC(CC)(COC(C)=O)C(CCCS)(OCC)O[SiH2]C
InChIInChI=1S/C36H74O13S3Si3/c1-11-33(26-40-30(7)37,35(42-13-3,48-53-10)20-17-22-50)28-46-55(45-16-6,25-19-24-52-32(9)39)47-29-34(12-2,27-41-31(8)38)36(43-14-4,21-18-23-51)49-54-44-15-5/h50-51H,11-29,53-54H2,1-10H3
InChIKeyKTRYXVFIPSQSHA-UHFFFAOYSA-N
XLogP5.67
TPSA143.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate?
The IUPAC name of [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) is [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate.
What is the SMILES notation for [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate?
The canonical SMILES for [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate is CCO[SiH2]OC(CCCS)(OCC)C(CC)(COC(C)=O)CO[Si](CCCSC(C)=O)(OCC)OCC(CC)(COC(C)=O)C(CCCS)(OCC)O[SiH2]C.
What is the InChIKey of [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate?
The InChIKey is KTRYXVFIPSQSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O13S3Si3/c1-11-33(26-40-30(7)37,35(42-13-3,48-53-10)20-17-22-50)28-46-55(45-16-6,25-19-24-52-32(9)39)47-29-34(12-2,27-41-31(8)38)36(43-14-4,21-18-23-51)49-54-44-15-5/h50-51H,11-29,53-54H2,1-10H3.
What are the key properties of [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate?
[2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate has a molecular weight of 895.43 g/mol, XLogP of 5.67, 36 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(acetyloxymethyl)-3-ethoxy-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-ethoxysilyl]oxymethyl]-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexyl] acetate is sourced from PubChem (CID 173026603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).