[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate

C29H33FO3S2Si — CID 153333214

IUPAC[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(Sc2ccc(F)cc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H33FO3S2Si/c1-21(31)32-20-27-26(19-28(35-27)34-23-17-15-22(30)16-18-23)33-36(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,26-28H,19-20H2,1-4H3/t26-,27+,28?/m0/s1
InChIKeyCTRSBYZTDZZXCX-MDEZFMAYSA-N
MW540.80 g/mol
LogP6.26
Rot. Bonds8

About [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate

[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate (PubChem CID 153333214) has the molecular formula C29H33FO3S2Si and a molecular weight of 540.80 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate
PubChem CID153333214
Molecular FormulaC29H33FO3S2Si
Molecular Weight540.80 g/mol
Exact Mass540.16
IUPAC Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(Sc2ccc(F)cc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H33FO3S2Si/c1-21(31)32-20-27-26(19-28(35-27)34-23-17-15-22(30)16-18-23)33-36(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,26-28H,19-20H2,1-4H3/t26-,27+,28?/m0/s1
InChIKeyCTRSBYZTDZZXCX-MDEZFMAYSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(2R,3S)-5-benzylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-3-yl] N-benzoylcarbamate
CID 11135991
[(2R,3R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 11730884
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
2-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]prop-2-enyl acetate
CID 10939389
2-[(5S)-2-(acetyloxymethyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-oxocyclopenten-1-yl]ethyl acetate
CID 11340896
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 145013221
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate (CID 153333214) is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate is CC(=O)OC[C@H]1SC(Sc2ccc(F)cc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate?
The InChIKey is CTRSBYZTDZZXCX-MDEZFMAYSA-N. The full InChI is InChI=1S/C29H33FO3S2Si/c1-21(31)32-20-27-26(19-28(35-27)34-23-17-15-22(30)16-18-23)33-36(29(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,26-28H,19-20H2,1-4H3/t26-,27+,28?/m0/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate?
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate has a molecular weight of 540.80 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate is sourced from PubChem (CID 153333214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).