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

C21H41IO3Si — CID 58304613

IUPACtert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
SMILESCC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C21H41IO3Si/c1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h11-12,15-19H,13-14H2,1-10H3/b12-11-/t15-,16?,17+,18+,19-/m1/s1
InChIKeySHGUZFSTPTUSHL-MBGGLHMCSA-N
MW496.55 g/mol
LogP6.57
Rot. Bonds8

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

tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane (PubChem CID 58304613) has the molecular formula C21H41IO3Si and a molecular weight of 496.55 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
PubChem CID58304613
Molecular FormulaC21H41IO3Si
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Nametert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
SMILESCC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C21H41IO3Si/c1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h11-12,15-19H,13-14H2,1-10H3/b12-11-/t15-,16?,17+,18+,19-/m1/s1
InChIKeySHGUZFSTPTUSHL-MBGGLHMCSA-N
XLogP6.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-5-(2-iodoethyl)-2,2-dimethyl-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)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane (CID 58304613) is tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-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)-5-(2-iodoethyl)-2,2-dimethyl-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)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane is CC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI.
What is the InChIKey of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane?
The InChIKey is SHGUZFSTPTUSHL-MBGGLHMCSA-N. The full InChI is InChI=1S/C21H41IO3Si/c1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h11-12,15-19H,13-14H2,1-10H3/b12-11-/t15-,16?,17+,18+,19-/m1/s1.
What are the key properties of tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane has a molecular weight of 496.55 g/mol, XLogP of 6.57, 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)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 58304613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).