tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane

C24H41IO3Si — CID 134887566

IUPACtert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)[C@H](COc1c(C)cc(C)cc1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41IO3Si/c1-16-12-17(2)22(18(3)13-16)27-15-21(28-29(10,11)24(6,7)8)20(5)23(26-9)19(4)14-25/h12-14,20-21,23H,15H2,1-11H3/b19-14+/t20-,21-,23-/m0/s1
InChIKeyKDYIBNAZNUYOCM-VGDJBCBLSA-N
MW532.58 g/mol
LogP7.37
Rot. Bonds9

About tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane

tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane (PubChem CID 134887566) has the molecular formula C24H41IO3Si and a molecular weight of 532.58 g/mol. Its IUPAC name is tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane
PubChem CID134887566
Molecular FormulaC24H41IO3Si
Molecular Weight532.58 g/mol
Exact Mass532.19
IUPAC Nametert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)[C@H](COc1c(C)cc(C)cc1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41IO3Si/c1-16-12-17(2)22(18(3)13-16)27-15-21(28-29(10,11)24(6,7)8)20(5)23(26-9)19(4)14-25/h12-14,20-21,23H,15H2,1-11H3/b19-14+/t20-,21-,23-/m0/s1
InChIKeyKDYIBNAZNUYOCM-VGDJBCBLSA-N
XLogP7.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane (CID 134887566) is tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane is CO[C@@H](/C(C)=C/I)[C@@H](C)[C@H](COc1c(C)cc(C)cc1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane?
The InChIKey is KDYIBNAZNUYOCM-VGDJBCBLSA-N. The full InChI is InChI=1S/C24H41IO3Si/c1-16-12-17(2)22(18(3)13-16)27-15-21(28-29(10,11)24(6,7)8)20(5)23(26-9)19(4)14-25/h12-14,20-21,23H,15H2,1-11H3/b19-14+/t20-,21-,23-/m0/s1.
What are the key properties of tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane has a molecular weight of 532.58 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2R,3R,4R)-6-iodo-4-methoxy-3,5-dimethyl-1-(2,4,6-trimethylphenoxy)hex-5-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134887566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).