(3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol

C26H48O8SSi2 — CID 10531255

IUPAC(3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol
SMILESCOC(OC)[C@H]1OC(O)(CS(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O8SSi2/c1-24(2,3)36(9,10)33-20-21(23(30-7)31-8)32-26(27,22(20)34-37(11,12)25(4,5)6)18-35(28,29)19-16-14-13-15-17-19/h13-17,20-23,27H,18H2,1-12H3/t20-,21-,22+,26?/m0/s1
InChIKeyCIFMHNVHKVXHRV-JJYZUEOJSA-N
MW576.90 g/mol
LogP4.95
Rot. Bonds10

About (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol

(3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol (PubChem CID 10531255) has the molecular formula C26H48O8SSi2 and a molecular weight of 576.90 g/mol. Its IUPAC name is (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol
PubChem CID10531255
Molecular FormulaC26H48O8SSi2
Molecular Weight576.90 g/mol
Exact Mass576.26
IUPAC Name(3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol
SMILESCOC(OC)[C@H]1OC(O)(CS(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O8SSi2/c1-24(2,3)36(9,10)33-20-21(23(30-7)31-8)32-26(27,22(20)34-37(11,12)25(4,5)6)18-35(28,29)19-16-14-13-15-17-19/h13-17,20-23,27H,18H2,1-12H3/t20-,21-,22+,26?/m0/s1
InChIKeyCIFMHNVHKVXHRV-JJYZUEOJSA-N
XLogP4.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
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 (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol?
The IUPAC name of (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol (CID 10531255) is (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol.
What is the SMILES notation for (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol?
The canonical SMILES for (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol is COC(OC)[C@H]1OC(O)(CS(=O)(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol?
The InChIKey is CIFMHNVHKVXHRV-JJYZUEOJSA-N. The full InChI is InChI=1S/C26H48O8SSi2/c1-24(2,3)36(9,10)33-20-21(23(30-7)31-8)32-26(27,22(20)34-37(11,12)25(4,5)6)18-35(28,29)19-16-14-13-15-17-19/h13-17,20-23,27H,18H2,1-12H3/t20-,21-,22+,26?/m0/s1.
What are the key properties of (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol?
(3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol has a molecular weight of 576.90 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(benzenesulfonylmethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(dimethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 10531255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).