(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol

C37H44O6SSi — CID 134844710

IUPAC(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
SMILESCC(C)(C)[Si](OCCC1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44O6SSi/c1-37(2,3)45(31-20-12-6-13-21-31,32-22-14-7-15-23-32)42-25-24-34-33(28-44(39,40)30-18-10-5-11-19-30)36(38)35(43-34)27-41-26-29-16-8-4-9-17-29/h4-23,33-36,38H,24-28H2,1-3H3/t33-,34?,35+,36+/m0/s1
InChIKeyICGLZDPCFZWQDA-ISBWPTOWSA-N
MW644.91 g/mol
LogP5.39
Rot. Bonds13

About (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol

(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol (PubChem CID 134844710) has the molecular formula C37H44O6SSi and a molecular weight of 644.91 g/mol. Its IUPAC name is (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
PubChem CID134844710
Molecular FormulaC37H44O6SSi
Molecular Weight644.91 g/mol
Exact Mass644.26
IUPAC Name(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
SMILESCC(C)(C)[Si](OCCC1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44O6SSi/c1-37(2,3)45(31-20-12-6-13-21-31,32-22-14-7-15-23-32)42-25-24-34-33(28-44(39,40)30-18-10-5-11-19-30)36(38)35(43-34)27-41-26-29-16-8-4-9-17-29/h4-23,33-36,38H,24-28H2,1-3H3/t33-,34?,35+,36+/m0/s1
InChIKeyICGLZDPCFZWQDA-ISBWPTOWSA-N
XLogP5.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.91
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-ol
CID 10528669
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063
Phenyl 2,3,4-tri-O-benzyl-1-thio-beta-D-glucopyranoside
CID 10929617
Phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-beta-D-galactopyranoside
CID 11145987
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
[3,4,5-Tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 14260530
Phenyl 2,3,6-tri-O-benzyl-b-D-thioglucopyranoside
CID 23115737
[(3R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 134940285
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol (CID 134844710) is (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol is CC(C)(C)[Si](OCCC1O[C@H](COCc2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol?
The InChIKey is ICGLZDPCFZWQDA-ISBWPTOWSA-N. The full InChI is InChI=1S/C37H44O6SSi/c1-37(2,3)45(31-20-12-6-13-21-31,32-22-14-7-15-23-32)42-25-24-34-33(28-44(39,40)30-18-10-5-11-19-30)36(38)35(43-34)27-41-26-29-16-8-4-9-17-29/h4-23,33-36,38H,24-28H2,1-3H3/t33-,34?,35+,36+/m0/s1.
What are the key properties of (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol?
(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol has a molecular weight of 644.91 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 134844710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).