(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol

C24H44O8SSi2 — CID 67908664

IUPAC(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[Si](C)(C)O[C@]1(S(=O)(=O)c2ccccc2)C[C@@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C24H44O8SSi2/c1-21(2,3)34(7,8)31-23(27)17-24(30-19(16-25)20(23)26,32-35(9,10)22(4,5)6)33(28,29)18-14-12-11-13-15-18/h11-15,19-20,25-27H,16-17H2,1-10H3/t19-,20-,23+,24-/m0/s1
InChIKeyFJEFOYOFEAWUTR-JVODISISSA-N
MW548.85 g/mol
LogP3.99
Rot. Bonds7

About (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol

(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 67908664) has the molecular formula C24H44O8SSi2 and a molecular weight of 548.85 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID67908664
Molecular FormulaC24H44O8SSi2
Molecular Weight548.85 g/mol
Exact Mass548.23
IUPAC Name(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[Si](C)(C)O[C@]1(S(=O)(=O)c2ccccc2)C[C@@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C24H44O8SSi2/c1-21(2,3)34(7,8)31-23(27)17-24(30-19(16-25)20(23)26,32-35(9,10)22(4,5)6)33(28,29)18-14-12-11-13-15-18/h11-15,19-20,25-27H,16-17H2,1-10H3/t19-,20-,23+,24-/m0/s1
InChIKeyFJEFOYOFEAWUTR-JVODISISSA-N
XLogP3.99
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.85
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 67908664) is (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol is CC(C)(C)[Si](C)(C)O[C@]1(S(=O)(=O)c2ccccc2)C[C@@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO)O1.
What is the InChIKey of (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is FJEFOYOFEAWUTR-JVODISISSA-N. The full InChI is InChI=1S/C24H44O8SSi2/c1-21(2,3)34(7,8)31-23(27)17-24(30-19(16-25)20(23)26,32-35(9,10)22(4,5)6)33(28,29)18-14-12-11-13-15-18/h11-15,19-20,25-27H,16-17H2,1-10H3/t19-,20-,23+,24-/m0/s1.
What are the key properties of (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol?
(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 548.85 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 67908664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).