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

C24H48O12Si4 — CID 19856289

IUPAC3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate
SMILESCC(=O)OCCC[Si]1(C)O[Si](C)(CCCOC(C)=O)O[Si](C)(CCCOC(C)=O)O[Si](C)(CCCOC(C)=O)O1
InChIInChI=1S/C24H48O12Si4/c1-21(25)29-13-9-17-37(5)33-38(6,18-10-14-30-22(2)26)35-40(8,20-12-16-32-24(4)28)36-39(7,34-37)19-11-15-31-23(3)27/h9-20H2,1-8H3
InChIKeyRPZYURZLLBVLMV-UHFFFAOYSA-N
MW640.98 g/mol
LogP4.17
Rot. Bonds16

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

3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate (PubChem CID 19856289) has the molecular formula C24H48O12Si4 and a molecular weight of 640.98 g/mol. Its IUPAC name is 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate
PubChem CID19856289
Molecular FormulaC24H48O12Si4
Molecular Weight640.98 g/mol
Exact Mass640.22
IUPAC Name3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate
SMILESCC(=O)OCCC[Si]1(C)O[Si](C)(CCCOC(C)=O)O[Si](C)(CCCOC(C)=O)O[Si](C)(CCCOC(C)=O)O1
InChIInChI=1S/C24H48O12Si4/c1-21(25)29-13-9-17-37(5)33-38(6,18-10-14-30-22(2)26)35-40(8,20-12-16-32-24(4)28)36-39(7,34-37)19-11-15-31-23(3)27/h9-20H2,1-8H3
InChIKeyRPZYURZLLBVLMV-UHFFFAOYSA-N
XLogP4.17
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.98
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
The IUPAC name of 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate (CID 19856289) is 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate.
What is the SMILES notation for 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
The canonical SMILES for 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate is CC(=O)OCCC[Si]1(C)O[Si](C)(CCCOC(C)=O)O[Si](C)(CCCOC(C)=O)O[Si](C)(CCCOC(C)=O)O1.
What is the InChIKey of 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
The InChIKey is RPZYURZLLBVLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O12Si4/c1-21(25)29-13-9-17-37(5)33-38(6,18-10-14-30-22(2)26)35-40(8,20-12-16-32-24(4)28)36-39(7,34-37)19-11-15-31-23(3)27/h9-20H2,1-8H3.
What are the key properties of 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate?
3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate has a molecular weight of 640.98 g/mol, XLogP of 4.17, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6,8-tris(3-acetyloxypropyl)-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl acetate is sourced from PubChem (CID 19856289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).