2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate

C26H34O5SSi — CID 44550295

IUPAC2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1SC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C26H34O5SSi/c1-19(27)29-17-16-24-25(30-20(2)28)23(18-32-24)31-33(26(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,23-25H,16-18H2,1-5H3/t23-,24-,25-/m1/s1
InChIKeyYBBCIPNLVFLUDB-UBFVSLLYSA-N
MW486.71 g/mol
LogP3.93
Rot. Bonds8

About 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate

2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate (PubChem CID 44550295) has the molecular formula C26H34O5SSi and a molecular weight of 486.71 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate
PubChem CID44550295
Molecular FormulaC26H34O5SSi
Molecular Weight486.71 g/mol
Exact Mass486.19
IUPAC Name2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1SC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C26H34O5SSi/c1-19(27)29-17-16-24-25(30-20(2)28)23(18-32-24)31-33(26(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,23-25H,16-18H2,1-5H3/t23-,24-,25-/m1/s1
InChIKeyYBBCIPNLVFLUDB-UBFVSLLYSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Oxathiolan-5-one, 2-[[[(1,1-dimethylethyl)diphenylsilyl]oxy]methyl]-
CID 12016626
TBDMS(-2)[TBDMS(-3)][TBDMS(-6)]Glc4Ac-SPh
CID 134878426
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 134878701
[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate
CID 135013978
[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-hydroxythiolan-2-yl] acetate
CID 10647155
[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
CID 10940928
[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-phenylselanylthiolan-2-yl] acetate
CID 13009260
1-O-acetyl-5-O-(tert-butyldiphenylsilyl)-2,3-dideoxy-4-thio-L-ribofuranose
CID 10873398
[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl] acetate
CID 10982622
4-(S)-Acetylthio-5-t-butyldiphenylsilyloxypentanoic acid, methyl ester
CID 15126096
1-O-Acetyl-5-O-t-butyldiphenylsilyl-4-thio-2,3-dideoxyribofuranose
CID 15126098
allyl(-3)[TBDPS(-6)]Gal2Ac(b)-SEt
CID 20739022

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate?
The IUPAC name of 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate (CID 44550295) is 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate is CC(=O)OCC[C@H]1SC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate?
The InChIKey is YBBCIPNLVFLUDB-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H34O5SSi/c1-19(27)29-17-16-24-25(30-20(2)28)23(18-32-24)31-33(26(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,23-25H,16-18H2,1-5H3/t23-,24-,25-/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate?
2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate has a molecular weight of 486.71 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-3-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxythiolan-2-yl]ethyl acetate is sourced from PubChem (CID 44550295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).