[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate

C76H99IO15Si2 — CID 162131182

IUPAC[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
SMILESCOCO[C@H](/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.COCO[C@H](/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H49IO7Si.C38H50O8Si/c2*1-28(46-47(37(2,3)4,30-19-13-9-14-20-30)31-21-15-10-16-22-31)32(42-27-41-7)23-24-33(43-36(40)29-17-11-8-12-18-29)35-34(25-26-39)44-38(5,6)45-35/h8-24,28,32-35H,25-27H2,1-7H3;8-24,28,32-35,39H,25-27H2,1-7H3/b2*24-23-/t2*28-,32+,33?,34-,35+/m00/s1
InChIKeyZIRKIABTVPDMKM-QFRPRGJQSA-N
MW1435.69 g/mol
LogP12.69
Rot. Bonds30

About [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate

[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate (PubChem CID 162131182) has the molecular formula C76H99IO15Si2 and a molecular weight of 1435.69 g/mol. Its IUPAC name is [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
PubChem CID162131182
Molecular FormulaC76H99IO15Si2
Molecular Weight1435.69 g/mol
Exact Mass1434.56
IUPAC Name[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
SMILESCOCO[C@H](/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.COCO[C@H](/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H49IO7Si.C38H50O8Si/c2*1-28(46-47(37(2,3)4,30-19-13-9-14-20-30)31-21-15-10-16-22-31)32(42-27-41-7)23-24-33(43-36(40)29-17-11-8-12-18-29)35-34(25-26-39)44-38(5,6)45-35/h8-24,28,32-35H,25-27H2,1-7H3;8-24,28,32-35,39H,25-27H2,1-7H3/b2*24-23-/t2*28-,32+,33?,34-,35+/m00/s1
InChIKeyZIRKIABTVPDMKM-QFRPRGJQSA-N
XLogP12.69
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.69
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
The IUPAC name of [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate (CID 162131182) is [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate.
What is the SMILES notation for [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
The canonical SMILES for [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate is COCO[C@H](/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.COCO[C@H](/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
The InChIKey is ZIRKIABTVPDMKM-QFRPRGJQSA-N. The full InChI is InChI=1S/C38H49IO7Si.C38H50O8Si/c2*1-28(46-47(37(2,3)4,30-19-13-9-14-20-30)31-21-15-10-16-22-31)32(42-27-41-7)23-24-33(43-36(40)29-17-11-8-12-18-29)35-34(25-26-39)44-38(5,6)45-35/h8-24,28,32-35H,25-27H2,1-7H3;8-24,28,32-35,39H,25-27H2,1-7H3/b2*24-23-/t2*28-,32+,33?,34-,35+/m00/s1.
What are the key properties of [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate has a molecular weight of 1435.69 g/mol, XLogP of 12.69, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate is sourced from PubChem (CID 162131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).