[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate

C22H42O5Si — CID 10693158

IUPAC[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate
SMILESCC(=O)OCCC/C(C)=C(\C)C[C@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-17(11-10-12-24-19(3)23)18(2)15-20(16-22(7)25-13-14-26-22)27-28(8,9)21(4,5)6/h20H,10-16H2,1-9H3/b18-17+/t20-/m1/s1
InChIKeyFCZYQJSBJBNDIB-CECJQHFESA-N
MW414.66 g/mol
LogP5.60
Rot. Bonds10

About [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate

[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate (PubChem CID 10693158) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate.

Molecular Properties

Compound Name[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate
PubChem CID10693158
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Name[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate
SMILESCC(=O)OCCC/C(C)=C(\C)C[C@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-17(11-10-12-24-19(3)23)18(2)15-20(16-22(7)25-13-14-26-22)27-28(8,9)21(4,5)6/h20H,10-16H2,1-9H3/b18-17+/t20-/m1/s1
InChIKeyFCZYQJSBJBNDIB-CECJQHFESA-N
XLogP5.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate?
The IUPAC name of [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate (CID 10693158) is [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate.
What is the SMILES notation for [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate?
The canonical SMILES for [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate is CC(=O)OCCC/C(C)=C(\C)C[C@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate?
The InChIKey is FCZYQJSBJBNDIB-CECJQHFESA-N. The full InChI is InChI=1S/C22H42O5Si/c1-17(11-10-12-24-19(3)23)18(2)15-20(16-22(7)25-13-14-26-22)27-28(8,9)21(4,5)6/h20H,10-16H2,1-9H3/b18-17+/t20-/m1/s1.
What are the key properties of [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate?
[(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate has a molecular weight of 414.66 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)oct-4-enyl] acetate is sourced from PubChem (CID 10693158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).