[(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate

C37H46FIO5Si — CID 58750317

IUPAC[(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
SMILESC[C@H](/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)OC1CCI)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H46FIO5Si/c1-26(27(2)44-45(36(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30)25-31(38)33(41-35(40)28-17-11-8-12-18-28)34-32(23-24-39)42-37(6,7)43-34/h8-22,25-27,32-34H,23-24H2,1-7H3/b31-25+/t26-,27-,32?,33?,34+/m1/s1
InChIKeyVDILHDGNRIGXDT-ZGJIKDEBSA-N
MW744.76 g/mol
LogP8.01
Rot. Bonds12

About [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate

[(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate (PubChem CID 58750317) has the molecular formula C37H46FIO5Si and a molecular weight of 744.76 g/mol. Its IUPAC name is [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate.

Molecular Properties

Compound Name[(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
PubChem CID58750317
Molecular FormulaC37H46FIO5Si
Molecular Weight744.76 g/mol
Exact Mass744.21
IUPAC Name[(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
SMILESC[C@H](/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)OC1CCI)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H46FIO5Si/c1-26(27(2)44-45(36(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30)25-31(38)33(41-35(40)28-17-11-8-12-18-28)34-32(23-24-39)42-37(6,7)43-34/h8-22,25-27,32-34H,23-24H2,1-7H3/b31-25+/t26-,27-,32?,33?,34+/m1/s1
InChIKeyVDILHDGNRIGXDT-ZGJIKDEBSA-N
XLogP8.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.76
LogP ≤ 58.01
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?
The IUPAC name of [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate (CID 58750317) is [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate.
What is the SMILES notation for [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?
The canonical SMILES for [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate is C[C@H](/C=C(/F)C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)OC1CCI)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?
The InChIKey is VDILHDGNRIGXDT-ZGJIKDEBSA-N. The full InChI is InChI=1S/C37H46FIO5Si/c1-26(27(2)44-45(36(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30)25-31(38)33(41-35(40)28-17-11-8-12-18-28)34-32(23-24-39)42-37(6,7)43-34/h8-22,25-27,32-34H,23-24H2,1-7H3/b31-25+/t26-,27-,32?,33?,34+/m1/s1.
What are the key properties of [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?
[(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate has a molecular weight of 744.76 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(4S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate is sourced from PubChem (CID 58750317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).