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

C29H34O3S2Si — CID 153333208

IUPAC[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(Sc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H34O3S2Si/c1-22(30)31-21-27-26(20-28(34-27)33-23-14-8-5-9-15-23)32-35(29(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3/t26-,27+,28?/m0/s1
InChIKeySBHVAJNSSQFVEJ-MDEZFMAYSA-N
MW522.81 g/mol
LogP6.12
Rot. Bonds8

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

[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate (PubChem CID 153333208) has the molecular formula C29H34O3S2Si and a molecular weight of 522.81 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate
PubChem CID153333208
Molecular FormulaC29H34O3S2Si
Molecular Weight522.81 g/mol
Exact Mass522.17
IUPAC Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(Sc2ccccc2)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H34O3S2Si/c1-22(30)31-21-27-26(20-28(34-27)33-23-14-8-5-9-15-23)32-35(29(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3/t26-,27+,28?/m0/s1
InChIKeySBHVAJNSSQFVEJ-MDEZFMAYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate (CID 153333208) is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate is CC(=O)OC[C@H]1SC(Sc2ccccc2)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-phenylsulfanylthiolan-2-yl]methyl acetate?
The InChIKey is SBHVAJNSSQFVEJ-MDEZFMAYSA-N. The full InChI is InChI=1S/C29H34O3S2Si/c1-22(30)31-21-27-26(20-28(34-27)33-23-14-8-5-9-15-23)32-35(29(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3/t26-,27+,28?/m0/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate?
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylsulfanylthiolan-2-yl]methyl acetate has a molecular weight of 522.81 g/mol, XLogP of 6.12, 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-phenylsulfanylthiolan-2-yl]methyl acetate is sourced from PubChem (CID 153333208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).