[tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate

C23H29FO3SSi — CID 141390588

IUPAC[tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate
SMILESCC(C)(C)[Si](OCOC(=O)CC1SCCC1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29FO3SSi/c1-23(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)27-17-26-22(25)16-21-20(24)14-15-28-21/h4-13,20-21H,14-17H2,1-3H3
InChIKeyUMPQEHFRSNLRIR-UHFFFAOYSA-N
MW432.63 g/mol
LogP4.30
Rot. Bonds7

About [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate

[tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate (PubChem CID 141390588) has the molecular formula C23H29FO3SSi and a molecular weight of 432.63 g/mol. Its IUPAC name is [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate.

Molecular Properties

Compound Name[tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate
PubChem CID141390588
Molecular FormulaC23H29FO3SSi
Molecular Weight432.63 g/mol
Exact Mass432.16
IUPAC Name[tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate
SMILESCC(C)(C)[Si](OCOC(=O)CC1SCCC1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29FO3SSi/c1-23(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)27-17-26-22(25)16-21-20(24)14-15-28-21/h4-13,20-21H,14-17H2,1-3H3
InChIKeyUMPQEHFRSNLRIR-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 13009258
methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 10874243
Methyl 4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 85297680
methyl (2R,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 91147412
(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-one
CID 11728378
(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 11047376
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorothiolan-2-one
CID 11090389
methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 101165244
1-O-acetyl-5-O-(tert-butyldiphenylsilyl)-2,3-dideoxy-4-thio-L-ribofuranose
CID 10873398
1-O-Acetyl-5-O-t-butyldiphenylsilyl-4-thio-2,3-dideoxyribofuranose
CID 15126098
[(2S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl] acetate
CID 70280823
methyl 4-[2-[(1E,3Z,5E,7S,9Z)-7-[tert-butyl(diphenyl)silyl]oxypentadeca-1,3,5,9-tetraenyl]-1,3-dithiolan-2-yl]butanoate
CID 10556329

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate?
The IUPAC name of [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate (CID 141390588) is [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate.
What is the SMILES notation for [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate?
The canonical SMILES for [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate is CC(C)(C)[Si](OCOC(=O)CC1SCCC1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate?
The InChIKey is UMPQEHFRSNLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3SSi/c1-23(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)27-17-26-22(25)16-21-20(24)14-15-28-21/h4-13,20-21H,14-17H2,1-3H3.
What are the key properties of [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate?
[tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate has a molecular weight of 432.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(diphenyl)silyl]oxymethyl 2-(3-fluorothiolan-2-yl)acetate is sourced from PubChem (CID 141390588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).