2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C52H65F3O10Si2 — CID 91099940

IUPAC2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
SMILESCOCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)(F)F)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C52H65F3O10Si2/c1-50(2,3)67(40-25-16-12-17-26-40,41-27-18-13-19-28-41)65-45(52(53,54)55)31-21-29-42(62-48(56)37-22-14-11-15-23-37)47-43(63-51(4,5)64-47)30-20-24-38-34-39(59-7)35-44(61-36-58-6)46(38)49(57)60-32-33-66(8,9)10/h11-29,34-35,42-43,45,47H,30-33,36H2,1-10H3/t42?,43-,45?,47+/m0/s1
InChIKeyWOPCZPRZTICHDG-YRYWAPSYSA-N
MW963.25 g/mol
LogP10.78
Rot. Bonds21

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 91099940) has the molecular formula C52H65F3O10Si2 and a molecular weight of 963.25 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
PubChem CID91099940
Molecular FormulaC52H65F3O10Si2
Molecular Weight963.25 g/mol
Exact Mass962.41
IUPAC Name2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
SMILESCOCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)(F)F)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C52H65F3O10Si2/c1-50(2,3)67(40-25-16-12-17-26-40,41-27-18-13-19-28-41)65-45(52(53,54)55)31-21-29-42(62-48(56)37-22-14-11-15-23-37)47-43(63-51(4,5)64-47)30-20-24-38-34-39(59-7)35-44(61-36-58-6)46(38)49(57)60-32-33-66(8,9)10/h11-29,34-35,42-43,45,47H,30-33,36H2,1-10H3/t42?,43-,45?,47+/m0/s1
InChIKeyWOPCZPRZTICHDG-YRYWAPSYSA-N
XLogP10.78
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.25
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?
The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 91099940) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(C=CC[C@@H]2OC(C)(C)O[C@@H]2C(C=CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(F)(F)F)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?
The InChIKey is WOPCZPRZTICHDG-YRYWAPSYSA-N. The full InChI is InChI=1S/C52H65F3O10Si2/c1-50(2,3)67(40-25-16-12-17-26-40,41-27-18-13-19-28-41)65-45(52(53,54)55)31-21-29-42(62-48(56)37-22-14-11-15-23-37)47-43(63-51(4,5)64-47)30-20-24-38-34-39(59-7)35-44(61-36-58-6)46(38)49(57)60-32-33-66(8,9)10/h11-29,34-35,42-43,45,47H,30-33,36H2,1-10H3/t42?,43-,45?,47+/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 963.25 g/mol, XLogP of 10.78, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[1-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-6,6,6-trifluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 91099940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).