[(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate

C28H34O7SSi — CID 102241780

IUPAC[(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate
SMILESCC(=O)O[C@H]([C@H](O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H34O7SSi/c1-21(29)35-27(36(32,33)22-14-8-5-9-15-22)26(31)25(30)20-34-37(28(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-27,30-31H,20H2,1-4H3/t25-,26+,27-/m0/s1
InChIKeyZZZKWBFFMYVZPR-VJGNERBWSA-N
MW542.73 g/mol
LogP2.65
Rot. Bonds10

About [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate

[(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate (PubChem CID 102241780) has the molecular formula C28H34O7SSi and a molecular weight of 542.73 g/mol. Its IUPAC name is [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate
PubChem CID102241780
Molecular FormulaC28H34O7SSi
Molecular Weight542.73 g/mol
Exact Mass542.18
IUPAC Name[(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate
SMILESCC(=O)O[C@H]([C@H](O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H34O7SSi/c1-21(29)35-27(36(32,33)22-14-8-5-9-15-22)26(31)25(30)20-34-37(28(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-27,30-31H,20H2,1-4H3/t25-,26+,27-/m0/s1
InChIKeyZZZKWBFFMYVZPR-VJGNERBWSA-N
XLogP2.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl 6-O-(tert-butyldiphenylsilyl)-1-thio-beta-D-glucopyranoside
CID 14991429
[(2S,3R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10994066
TBDPS(-6)Gal2Ac(b)-SPh
CID 101272642
phenyl 2-O-acetyl-4-O-t-butyldimethylsilyl-1-thio-beta-l-arabinopyranoside
CID 129744305
phenyl 2-O-acetyl-4-O-triethylsilyl-1-thio-beta-l-arabinopyranoside
CID 129744709
phenyl 2-O-acetyl-3-O-t-butyldimethylsilyl-1-thio-beta-l-arabinopyranoside
CID 129744843
[(2R,3R,4R,6S)-6-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxyoxan-2-yl]methanol
CID 134931697
Tf(-2)[TBDPS(-6)]Man3Ac(b)-SPh
CID 71763734
(3R,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 10028719
[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]ethoxy]-tert-butyl-diphenylsilane
CID 15935855
[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tert-butyl-diphenylsilane
CID 15935882
[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate
CID 11177000

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate?
The IUPAC name of [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate (CID 102241780) is [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate.
What is the SMILES notation for [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate?
The canonical SMILES for [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate is CC(=O)O[C@H]([C@H](O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate?
The InChIKey is ZZZKWBFFMYVZPR-VJGNERBWSA-N. The full InChI is InChI=1S/C28H34O7SSi/c1-21(29)35-27(36(32,33)22-14-8-5-9-15-22)26(31)25(30)20-34-37(28(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-27,30-31H,20H2,1-4H3/t25-,26+,27-/m0/s1.
What are the key properties of [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate?
[(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate has a molecular weight of 542.73 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-1-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxybutyl] acetate is sourced from PubChem (CID 102241780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).