[2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate

C42H64O17Si — CID 102242221

IUPAC[2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate
SMILESCCO[Si](CC(COC(=O)Cc1ccc2c(c1)OCCOCCOCCOCCO2)COC(=O)Cc1ccc2c(c1)OCCOCCOCCOCCO2)(OCC)OCC
InChIInChI=1S/C42H64O17Si/c1-4-57-60(58-5-2,59-6-3)33-36(31-55-41(43)29-34-7-9-37-39(27-34)53-25-21-49-17-13-45-11-15-47-19-23-51-37)32-56-42(44)30-35-8-10-38-40(28-35)54-26-22-50-18-14-46-12-16-48-20-24-52-38/h7-10,27-28,36H,4-6,11-26,29-33H2,1-3H3
InChIKeyDNATWFHCWPUSAQ-UHFFFAOYSA-N
MW869.04 g/mol
LogP3.86
Rot. Bonds16

About [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate

[2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate (PubChem CID 102242221) has the molecular formula C42H64O17Si and a molecular weight of 869.04 g/mol. Its IUPAC name is [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate.

Molecular Properties

Compound Name[2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate
PubChem CID102242221
Molecular FormulaC42H64O17Si
Molecular Weight869.04 g/mol
Exact Mass868.39
IUPAC Name[2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate
SMILESCCO[Si](CC(COC(=O)Cc1ccc2c(c1)OCCOCCOCCOCCO2)COC(=O)Cc1ccc2c(c1)OCCOCCOCCOCCO2)(OCC)OCC
InChIInChI=1S/C42H64O17Si/c1-4-57-60(58-5-2,59-6-3)33-36(31-55-41(43)29-34-7-9-37-39(27-34)53-25-21-49-17-13-45-11-15-47-19-23-51-37)32-56-42(44)30-35-8-10-38-40(28-35)54-26-22-50-18-14-46-12-16-48-20-24-52-38/h7-10,27-28,36H,4-6,11-26,29-33H2,1-3H3
InChIKeyDNATWFHCWPUSAQ-UHFFFAOYSA-N
XLogP3.86
TPSA172.59 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate?
The IUPAC name of [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate (CID 102242221) is [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate.
What is the SMILES notation for [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate?
The canonical SMILES for [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate is CCO[Si](CC(COC(=O)Cc1ccc2c(c1)OCCOCCOCCOCCO2)COC(=O)Cc1ccc2c(c1)OCCOCCOCCOCCO2)(OCC)OCC.
What is the InChIKey of [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate?
The InChIKey is DNATWFHCWPUSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O17Si/c1-4-57-60(58-5-2,59-6-3)33-36(31-55-41(43)29-34-7-9-37-39(27-34)53-25-21-49-17-13-45-11-15-47-19-23-51-37)32-56-42(44)30-35-8-10-38-40(28-35)54-26-22-50-18-14-46-12-16-48-20-24-52-38/h7-10,27-28,36H,4-6,11-26,29-33H2,1-3H3.
What are the key properties of [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate?
[2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate has a molecular weight of 869.04 g/mol, XLogP of 3.86, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetyl]oxymethyl]-3-triethoxysilylpropyl] 2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetate is sourced from PubChem (CID 102242221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).