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

C38H46O5SSi — CID 11028654

IUPAC(2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@](C)(O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C38H46O5SSi/c1-36(2,3)45(5,6)43-33-34(39)37(4,40)32(42-35(33)44-31-25-17-10-18-26-31)27-41-38(28-19-11-7-12-20-28,29-21-13-8-14-22-29)30-23-15-9-16-24-30/h7-26,32-35,39-40H,27H2,1-6H3/t32-,33-,34-,35+,37-/m1/s1
InChIKeyHWTDCXPGPSYCQN-YTCSVRQUSA-N
MW642.93 g/mol
LogP8.01
Rot. Bonds10

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

(2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol (PubChem CID 11028654) has the molecular formula C38H46O5SSi and a molecular weight of 642.93 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
PubChem CID11028654
Molecular FormulaC38H46O5SSi
Molecular Weight642.93 g/mol
Exact Mass642.28
IUPAC Name(2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@](C)(O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C38H46O5SSi/c1-36(2,3)45(5,6)43-33-34(39)37(4,40)32(42-35(33)44-31-25-17-10-18-26-31)27-41-38(28-19-11-7-12-20-28,29-21-13-8-14-22-29)30-23-15-9-16-24-30/h7-26,32-35,39-40H,27H2,1-6H3/t32-,33-,34-,35+,37-/m1/s1
InChIKeyHWTDCXPGPSYCQN-YTCSVRQUSA-N
XLogP8.01
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 58.01
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,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol (CID 11028654) is (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@](C)(O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
The InChIKey is HWTDCXPGPSYCQN-YTCSVRQUSA-N. The full InChI is InChI=1S/C38H46O5SSi/c1-36(2,3)45(5,6)43-33-34(39)37(4,40)32(42-35(33)44-31-25-17-10-18-26-31)27-41-38(28-19-11-7-12-20-28,29-21-13-8-14-22-29)30-23-15-9-16-24-30/h7-26,32-35,39-40H,27H2,1-6H3/t32-,33-,34-,35+,37-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol?
(2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol has a molecular weight of 642.93 g/mol, XLogP of 8.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxane-3,4-diol is sourced from PubChem (CID 11028654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).