ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate

C35H45F3O4Si — CID 169126102

IUPACethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate
SMILESCCOC(=O)[C@@](CCCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C35H45F3O4Si/c1-6-40-32(39)34(35(36,37)38,41-27-29-20-12-7-13-21-29)26-18-10-11-19-28(2)42-43(33(3,4)5,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h7-9,12-17,20-25,28H,6,10-11,18-19,26-27H2,1-5H3/t28-,34+/m0/s1
InChIKeyLEMOFXYGKSTDQV-IPZQJPLYSA-N
MW614.82 g/mol
LogP7.98
Rot. Bonds15

About ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate

ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate (PubChem CID 169126102) has the molecular formula C35H45F3O4Si and a molecular weight of 614.82 g/mol. Its IUPAC name is ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate.

Molecular Properties

Compound Nameethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate
PubChem CID169126102
Molecular FormulaC35H45F3O4Si
Molecular Weight614.82 g/mol
Exact Mass614.30
IUPAC Nameethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate
SMILESCCOC(=O)[C@@](CCCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C35H45F3O4Si/c1-6-40-32(39)34(35(36,37)38,41-27-29-20-12-7-13-21-29)26-18-10-11-19-28(2)42-43(33(3,4)5,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h7-9,12-17,20-25,28H,6,10-11,18-19,26-27H2,1-5H3/t28-,34+/m0/s1
InChIKeyLEMOFXYGKSTDQV-IPZQJPLYSA-N
XLogP7.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate?
The IUPAC name of ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate (CID 169126102) is ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate.
What is the SMILES notation for ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate?
The canonical SMILES for ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate is CCOC(=O)[C@@](CCCCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate?
The InChIKey is LEMOFXYGKSTDQV-IPZQJPLYSA-N. The full InChI is InChI=1S/C35H45F3O4Si/c1-6-40-32(39)34(35(36,37)38,41-27-29-20-12-7-13-21-29)26-18-10-11-19-28(2)42-43(33(3,4)5,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h7-9,12-17,20-25,28H,6,10-11,18-19,26-27H2,1-5H3/t28-,34+/m0/s1.
What are the key properties of ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate?
ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate has a molecular weight of 614.82 g/mol, XLogP of 7.98, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoate is sourced from PubChem (CID 169126102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).