(2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol

C37H44O5SSi — CID 10865104

IUPAC(2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C37H44O5SSi/c1-36(2,3)44(4,5)42-34-33(39)32(38)31(41-35(34)43-30-24-16-9-17-25-30)26-40-37(27-18-10-6-11-19-27,28-20-12-7-13-21-28)29-22-14-8-15-23-29/h6-25,31-35,38-39H,26H2,1-5H3/t31-,32+,33+,34-,35+/m1/s1
InChIKeyBDJWBPNDSBSFDB-NVCPMKERSA-N
MW628.91 g/mol
LogP7.62
Rot. Bonds10

About (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol

(2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol (PubChem CID 10865104) has the molecular formula C37H44O5SSi and a molecular weight of 628.91 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
PubChem CID10865104
Molecular FormulaC37H44O5SSi
Molecular Weight628.91 g/mol
Exact Mass628.27
IUPAC Name(2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C37H44O5SSi/c1-36(2,3)44(4,5)42-34-33(39)32(38)31(41-35(34)43-30-24-16-9-17-25-30)26-40-37(27-18-10-6-11-19-27,28-20-12-7-13-21-28)29-22-14-8-15-23-29/h6-25,31-35,38-39H,26H2,1-5H3/t31-,32+,33+,34-,35+/m1/s1
InChIKeyBDJWBPNDSBSFDB-NVCPMKERSA-N
XLogP7.62
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.91
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol (CID 10865104) is (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
The InChIKey is BDJWBPNDSBSFDB-NVCPMKERSA-N. The full InChI is InChI=1S/C37H44O5SSi/c1-36(2,3)44(4,5)42-34-33(39)32(38)31(41-35(34)43-30-24-16-9-17-25-30)26-40-37(27-18-10-6-11-19-27,28-20-12-7-13-21-28)29-22-14-8-15-23-29/h6-25,31-35,38-39H,26H2,1-5H3/t31-,32+,33+,34-,35+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
(2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol has a molecular weight of 628.91 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol is sourced from PubChem (CID 10865104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).