benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate

C34H35F3O4Si — CID 77194953

IUPACbenzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate
SMILESCC(C)(C)[Si](OCCC(O)C(C(=O)OCc1ccccc1)c1cc(F)c(F)c(F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35F3O4Si/c1-34(2,3)42(26-15-9-5-10-16-26,27-17-11-6-12-18-27)41-20-19-30(38)31(25-21-28(35)32(37)29(36)22-25)33(39)40-23-24-13-7-4-8-14-24/h4-18,21-22,30-31,38H,19-20,23H2,1-3H3
InChIKeySGISNDACBLUKQZ-UHFFFAOYSA-N
MW592.73 g/mol
LogP6.26
Rot. Bonds11

About benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate

benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate (PubChem CID 77194953) has the molecular formula C34H35F3O4Si and a molecular weight of 592.73 g/mol. Its IUPAC name is benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate.

Molecular Properties

Compound Namebenzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate
PubChem CID77194953
Molecular FormulaC34H35F3O4Si
Molecular Weight592.73 g/mol
Exact Mass592.23
IUPAC Namebenzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate
SMILESCC(C)(C)[Si](OCCC(O)C(C(=O)OCc1ccccc1)c1cc(F)c(F)c(F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35F3O4Si/c1-34(2,3)42(26-15-9-5-10-16-26,27-17-11-6-12-18-27)41-20-19-30(38)31(25-21-28(35)32(37)29(36)22-25)33(39)40-23-24-13-7-4-8-14-24/h4-18,21-22,30-31,38H,19-20,23H2,1-3H3
InChIKeySGISNDACBLUKQZ-UHFFFAOYSA-N
XLogP6.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate?
The IUPAC name of benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate (CID 77194953) is benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate.
What is the SMILES notation for benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate?
The canonical SMILES for benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate is CC(C)(C)[Si](OCCC(O)C(C(=O)OCc1ccccc1)c1cc(F)c(F)c(F)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate?
The InChIKey is SGISNDACBLUKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3O4Si/c1-34(2,3)42(26-15-9-5-10-16-26,27-17-11-6-12-18-27)41-20-19-30(38)31(25-21-28(35)32(37)29(36)22-25)33(39)40-23-24-13-7-4-8-14-24/h4-18,21-22,30-31,38H,19-20,23H2,1-3H3.
What are the key properties of benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate?
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate has a molecular weight of 592.73 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-(3,4,5-trifluorophenyl)pentanoate is sourced from PubChem (CID 77194953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).