3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate

C40H72O20Si4 — CID 19856295

IUPAC3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate
SMILESCC(=O)OCCC[Si]1(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O1
InChIInChI=1S/C40H72O20Si4/c1-33(41)49-17-9-25-61(26-10-18-50-34(2)42)57-62(27-11-19-51-35(3)43,28-12-20-52-36(4)44)59-64(31-15-23-55-39(7)47,32-16-24-56-40(8)48)60-63(58-61,29-13-21-53-37(5)45)30-14-22-54-38(6)46/h9-32H2,1-8H3
InChIKeyCEUKCVAQCQHRBI-UHFFFAOYSA-N
MW985.34 g/mol
LogP5.46
Rot. Bonds32

About 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate

3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate (PubChem CID 19856295) has the molecular formula C40H72O20Si4 and a molecular weight of 985.34 g/mol. Its IUPAC name is 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate
PubChem CID19856295
Molecular FormulaC40H72O20Si4
Molecular Weight985.34 g/mol
Exact Mass984.37
IUPAC Name3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate
SMILESCC(=O)OCCC[Si]1(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O1
InChIInChI=1S/C40H72O20Si4/c1-33(41)49-17-9-25-61(26-10-18-50-34(2)42)57-62(27-11-19-51-35(3)43,28-12-20-52-36(4)44)59-64(31-15-23-55-39(7)47,32-16-24-56-40(8)48)60-63(58-61,29-13-21-53-37(5)45)30-14-22-54-38(6)46/h9-32H2,1-8H3
InChIKeyCEUKCVAQCQHRBI-UHFFFAOYSA-N
XLogP5.46
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.34
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
The IUPAC name of 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate (CID 19856295) is 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate.
What is the SMILES notation for 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
The canonical SMILES for 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate is CC(=O)OCCC[Si]1(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O[Si](CCCOC(C)=O)(CCCOC(C)=O)O1.
What is the InChIKey of 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
The InChIKey is CEUKCVAQCQHRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O20Si4/c1-33(41)49-17-9-25-61(26-10-18-50-34(2)42)57-62(27-11-19-51-35(3)43,28-12-20-52-36(4)44)59-64(31-15-23-55-39(7)47,32-16-24-56-40(8)48)60-63(58-61,29-13-21-53-37(5)45)30-14-22-54-38(6)46/h9-32H2,1-8H3.
What are the key properties of 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate has a molecular weight of 985.34 g/mol, XLogP of 5.46, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,4,6,6,8,8-heptakis(3-acetyloxypropyl)-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate is sourced from PubChem (CID 19856295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).