tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane

C37H49IO5Si — CID 91592610

IUPACtert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane
SMILESCOc1ccc(COC(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCI)cc1
InChIInChI=1S/C37H49IO5Si/c1-28(43-44(36(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32)15-14-20-33(35-34(25-26-38)41-37(5,6)42-35)40-27-29-21-23-30(39-7)24-22-29/h8-14,16-24,28,33-35H,15,25-27H2,1-7H3/t28-,33?,34+,35-/m1/s1
InChIKeyZPLHOSPGSVTLAX-ZKXKEKPISA-N
MW728.78 g/mol
LogP7.84
Rot. Bonds14

About tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane

tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane (PubChem CID 91592610) has the molecular formula C37H49IO5Si and a molecular weight of 728.78 g/mol. Its IUPAC name is tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane
PubChem CID91592610
Molecular FormulaC37H49IO5Si
Molecular Weight728.78 g/mol
Exact Mass728.24
IUPAC Nametert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane
SMILESCOc1ccc(COC(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCI)cc1
InChIInChI=1S/C37H49IO5Si/c1-28(43-44(36(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32)15-14-20-33(35-34(25-26-38)41-37(5,6)42-35)40-27-29-21-23-30(39-7)24-22-29/h8-14,16-24,28,33-35H,15,25-27H2,1-7H3/t28-,33?,34+,35-/m1/s1
InChIKeyZPLHOSPGSVTLAX-ZKXKEKPISA-N
XLogP7.84
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane (CID 91592610) is tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane is COc1ccc(COC(C=CC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2CCI)cc1.
What is the InChIKey of tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane?
The InChIKey is ZPLHOSPGSVTLAX-ZKXKEKPISA-N. The full InChI is InChI=1S/C37H49IO5Si/c1-28(43-44(36(2,3)4,31-16-10-8-11-17-31)32-18-12-9-13-19-32)15-14-20-33(35-34(25-26-38)41-37(5,6)42-35)40-27-29-21-23-30(39-7)24-22-29/h8-14,16-24,28,33-35H,15,25-27H2,1-7H3/t28-,33?,34+,35-/m1/s1.
What are the key properties of tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane?
tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane has a molecular weight of 728.78 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 91592610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).