tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane

C22H44O3Si — CID 58304891

IUPACtert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si/c1-12-13-19-20(24-22(8,9)23-19)17(3)15-14-16(2)18(4)25-26(10,11)21(5,6)7/h14-20H,12-13H2,1-11H3/b15-14-/t16-,17?,18+,19+,20-/m1/s1
InChIKeyPGBATNUEDLOHSE-PZIKUBPFSA-N
MW384.68 g/mol
LogP6.55
Rot. Bonds8

About tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane

tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane (PubChem CID 58304891) has the molecular formula C22H44O3Si and a molecular weight of 384.68 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
PubChem CID58304891
Molecular FormulaC22H44O3Si
Molecular Weight384.68 g/mol
Exact Mass384.31
IUPAC Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si/c1-12-13-19-20(24-22(8,9)23-19)17(3)15-14-16(2)18(4)25-26(10,11)21(5,6)7/h14-20H,12-13H2,1-11H3/b15-14-/t16-,17?,18+,19+,20-/m1/s1
InChIKeyPGBATNUEDLOHSE-PZIKUBPFSA-N
XLogP6.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.68
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane (CID 58304891) is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane is CCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane?
The InChIKey is PGBATNUEDLOHSE-PZIKUBPFSA-N. The full InChI is InChI=1S/C22H44O3Si/c1-12-13-19-20(24-22(8,9)23-19)17(3)15-14-16(2)18(4)25-26(10,11)21(5,6)7/h14-20H,12-13H2,1-11H3/b15-14-/t16-,17?,18+,19+,20-/m1/s1.
What are the key properties of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane has a molecular weight of 384.68 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 58304891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).