tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane

C21H45IO2Si2 — CID 57354457

IUPACtert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
SMILESCC[Si](CC)(CC)OC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)I
InChIInChI=1S/C21H45IO2Si2/c1-12-26(13-2,14-3)23-16-18(5)20(17(4)15-19(6)22)24-25(10,11)21(7,8)9/h15,17-18,20H,12-14,16H2,1-11H3/t17-,18-,20+/m0/s1
InChIKeyLCBTUSMUAWDIMB-CMKODMSKSA-N
MW512.67 g/mol
LogP8.01
Rot. Bonds11

About tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane (PubChem CID 57354457) has the molecular formula C21H45IO2Si2 and a molecular weight of 512.67 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
PubChem CID57354457
Molecular FormulaC21H45IO2Si2
Molecular Weight512.67 g/mol
Exact Mass512.20
IUPAC Nametert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
SMILESCC[Si](CC)(CC)OC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)I
InChIInChI=1S/C21H45IO2Si2/c1-12-26(13-2,14-3)23-16-18(5)20(17(4)15-19(6)22)24-25(10,11)21(7,8)9/h15,17-18,20H,12-14,16H2,1-11H3/t17-,18-,20+/m0/s1
InChIKeyLCBTUSMUAWDIMB-CMKODMSKSA-N
XLogP8.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane (CID 57354457) is tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane is CC[Si](CC)(CC)OC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C(C)I.
What is the InChIKey of tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane?
The InChIKey is LCBTUSMUAWDIMB-CMKODMSKSA-N. The full InChI is InChI=1S/C21H45IO2Si2/c1-12-26(13-2,14-3)23-16-18(5)20(17(4)15-19(6)22)24-25(10,11)21(7,8)9/h15,17-18,20H,12-14,16H2,1-11H3/t17-,18-,20+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane has a molecular weight of 512.67 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,4S)-6-iodo-2,4-dimethyl-1-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 57354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).