3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H42O6Si4 — CID 59779958

IUPAC3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC[Si]3(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O3)C(C2)C1C
InChIInChI=1S/C20H42O6Si4/c1-15-16(2)18-13-17(15)14-19(18)20(21)22-11-10-12-30(9)25-28(5,6)23-27(3,4)24-29(7,8)26-30/h15-19H,10-14H2,1-9H3
InChIKeyCUCKEQJMJKQLCA-UHFFFAOYSA-N
MW490.89 g/mol
LogP5.11
Rot. Bonds5

About 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59779958) has the molecular formula C20H42O6Si4 and a molecular weight of 490.89 g/mol. Its IUPAC name is 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59779958
Molecular FormulaC20H42O6Si4
Molecular Weight490.89 g/mol
Exact Mass490.21
IUPAC Name3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC[Si]3(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O3)C(C2)C1C
InChIInChI=1S/C20H42O6Si4/c1-15-16(2)18-13-17(15)14-19(18)20(21)22-11-10-12-30(9)25-28(5,6)23-27(3,4)24-29(7,8)26-30/h15-19H,10-14H2,1-9H3
InChIKeyCUCKEQJMJKQLCA-UHFFFAOYSA-N
XLogP5.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 59779958) is 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCC[Si]3(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O3)C(C2)C1C.
What is the InChIKey of 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CUCKEQJMJKQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O6Si4/c1-15-16(2)18-13-17(15)14-19(18)20(21)22-11-10-12-30(9)25-28(5,6)23-27(3,4)24-29(7,8)26-30/h15-19H,10-14H2,1-9H3.
What are the key properties of 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 490.89 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59779958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).