[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate

C26H33F3O7SSi — CID 42597619

IUPAC[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]([C@@H]2CO2)[C@@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C26H33F3O7SSi/c1-24(2,3)38(18-12-8-6-9-13-18,19-14-10-7-11-15-19)33-17-21(36-37(30,31)26(27,28)29)23-22(20-16-32-20)34-25(4,5)35-23/h6-15,20-23H,16-17H2,1-5H3/t20-,21+,22+,23+/m0/s1
InChIKeyKPDNYCCDNLPCMI-WBADGQHESA-N
MW574.69 g/mol
LogP3.72
Rot. Bonds9

About [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate

[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate (PubChem CID 42597619) has the molecular formula C26H33F3O7SSi and a molecular weight of 574.69 g/mol. Its IUPAC name is [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
PubChem CID42597619
Molecular FormulaC26H33F3O7SSi
Molecular Weight574.69 g/mol
Exact Mass574.17
IUPAC Name[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]([C@@H]2CO2)[C@@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C26H33F3O7SSi/c1-24(2,3)38(18-12-8-6-9-13-18,19-14-10-7-11-15-19)33-17-21(36-37(30,31)26(27,28)29)23-22(20-16-32-20)34-25(4,5)35-23/h6-15,20-23H,16-17H2,1-5H3/t20-,21+,22+,23+/m0/s1
InChIKeyKPDNYCCDNLPCMI-WBADGQHESA-N
XLogP3.72
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate (CID 42597619) is [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate is CC1(C)O[C@H]([C@@H]2CO2)[C@@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is KPDNYCCDNLPCMI-WBADGQHESA-N. The full InChI is InChI=1S/C26H33F3O7SSi/c1-24(2,3)38(18-12-8-6-9-13-18,19-14-10-7-11-15-19)33-17-21(36-37(30,31)26(27,28)29)23-22(20-16-32-20)34-25(4,5)35-23/h6-15,20-23H,16-17H2,1-5H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate?
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 574.69 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 42597619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).