[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H41F3O6Si — CID 140868117

IUPAC[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@@H]([C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C(=O)O1
InChIInChI=1S/C35H41F3O6Si/c1-7-29(44-45(33(3,4)5,26-19-13-9-14-20-26)27-21-15-10-16-22-27)30-23-28(31(39)43-30)24(2)42-32(40)34(41-6,35(36,37)38)25-17-11-8-12-18-25/h8-22,24,28-30H,7,23H2,1-6H3/t24-,28+,29+,30+,34+/m1/s1
InChIKeyABCHFJUSEPVHOK-HOTDUSKISA-N
MW642.79 g/mol
LogP6.31
Rot. Bonds11

About [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 140868117) has the molecular formula C35H41F3O6Si and a molecular weight of 642.79 g/mol. Its IUPAC name is [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID140868117
Molecular FormulaC35H41F3O6Si
Molecular Weight642.79 g/mol
Exact Mass642.26
IUPAC Name[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@@H]([C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C(=O)O1
InChIInChI=1S/C35H41F3O6Si/c1-7-29(44-45(33(3,4)5,26-19-13-9-14-20-26)27-21-15-10-16-22-27)30-23-28(31(39)43-30)24(2)42-32(40)34(41-6,35(36,37)38)25-17-11-8-12-18-25/h8-22,24,28-30H,7,23H2,1-6H3/t24-,28+,29+,30+,34+/m1/s1
InChIKeyABCHFJUSEPVHOK-HOTDUSKISA-N
XLogP6.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 140868117) is [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@@H]([C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)C(=O)O1.
What is the InChIKey of [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ABCHFJUSEPVHOK-HOTDUSKISA-N. The full InChI is InChI=1S/C35H41F3O6Si/c1-7-29(44-45(33(3,4)5,26-19-13-9-14-20-26)27-21-15-10-16-22-27)30-23-28(31(39)43-30)24(2)42-32(40)34(41-6,35(36,37)38)25-17-11-8-12-18-25/h8-22,24,28-30H,7,23H2,1-6H3/t24-,28+,29+,30+,34+/m1/s1.
What are the key properties of [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 642.79 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 140868117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).