[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate

C44H90O13S2Si2 — CID 173026618

IUPAC[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CC)(CO[Si](CCCSC(=O)CCCCCCC)(OCC)OCC(CC)(CO)CO)C(CCCS)(OCC(CC)(CO)CO)O[SiH2]OCC
InChIInChI=1S/C44H90O13S2Si2/c1-8-15-17-19-21-25-39(49)51-37-43(12-5,44(27-23-28-58,57-60-53-13-6)52-35-41(10-3,31-45)32-46)38-56-61(54-14-7,55-36-42(11-4,33-47)34-48)30-24-29-59-40(50)26-22-20-18-16-9-2/h45-48,58H,8-38,60H2,1-7H3
InChIKeyBCSIPYCKHXVAKV-UHFFFAOYSA-N
MW947.50 g/mol
LogP7.54
Rot. Bonds44

About [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate

[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate (PubChem CID 173026618) has the molecular formula C44H90O13S2Si2 and a molecular weight of 947.50 g/mol. Its IUPAC name is [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate.

Molecular Properties

Compound Name[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate
PubChem CID173026618
Molecular FormulaC44H90O13S2Si2
Molecular Weight947.50 g/mol
Exact Mass946.54
IUPAC Name[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CC)(CO[Si](CCCSC(=O)CCCCCCC)(OCC)OCC(CC)(CO)CO)C(CCCS)(OCC(CC)(CO)CO)O[SiH2]OCC
InChIInChI=1S/C44H90O13S2Si2/c1-8-15-17-19-21-25-39(49)51-37-43(12-5,44(27-23-28-58,57-60-53-13-6)52-35-41(10-3,31-45)32-46)38-56-61(54-14-7,55-36-42(11-4,33-47)34-48)30-24-29-59-40(50)26-22-20-18-16-9-2/h45-48,58H,8-38,60H2,1-7H3
InChIKeyBCSIPYCKHXVAKV-UHFFFAOYSA-N
XLogP7.54
TPSA179.67 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.50
LogP ≤ 57.54
H-Bond Donors ≤ 55
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 [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate 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
[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
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
[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
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate?
The IUPAC name of [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) is [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate.
What is the SMILES notation for [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate?
The canonical SMILES for [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate is CCCCCCCC(=O)OCC(CC)(CO[Si](CCCSC(=O)CCCCCCC)(OCC)OCC(CC)(CO)CO)C(CCCS)(OCC(CC)(CO)CO)O[SiH2]OCC.
What is the InChIKey of [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate?
The InChIKey is BCSIPYCKHXVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90O13S2Si2/c1-8-15-17-19-21-25-39(49)51-37-43(12-5,44(27-23-28-58,57-60-53-13-6)52-35-41(10-3,31-45)32-46)38-56-61(54-14-7,55-36-42(11-4,33-47)34-48)30-24-29-59-40(50)26-22-20-18-16-9-2/h45-48,58H,8-38,60H2,1-7H3.
What are the key properties of [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate?
[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate has a molecular weight of 947.50 g/mol, XLogP of 7.54, 44 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate is sourced from PubChem (CID 173026618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).