tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane

C37H50O5SSi — CID 162786676

IUPACtert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane
SMILESC=C(C)CSC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H50O5SSi/c1-28(2)27-43-36-35(40-25-31-21-15-10-16-22-31)34(39-24-30-19-13-9-14-20-30)33(38-23-29-17-11-8-12-18-29)32(42-36)26-41-44(6,7)37(3,4)5/h8-22,32-36H,1,23-27H2,2-7H3/t32-,33-,34+,35-,36?/m1/s1
InChIKeyCOQBPALNJMBSPO-KXCACMGXSA-N
MW634.96 g/mol
LogP8.80
Rot. Bonds15

About tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane

tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane (PubChem CID 162786676) has the molecular formula C37H50O5SSi and a molecular weight of 634.96 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane
PubChem CID162786676
Molecular FormulaC37H50O5SSi
Molecular Weight634.96 g/mol
Exact Mass634.31
IUPAC Nametert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane
SMILESC=C(C)CSC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H50O5SSi/c1-28(2)27-43-36-35(40-25-31-21-15-10-16-22-31)34(39-24-30-19-13-9-14-20-30)33(38-23-29-17-11-8-12-18-29)32(42-36)26-41-44(6,7)37(3,4)5/h8-22,32-36H,1,23-27H2,2-7H3/t32-,33-,34+,35-,36?/m1/s1
InChIKeyCOQBPALNJMBSPO-KXCACMGXSA-N
XLogP8.80
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.96
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane (CID 162786676) is tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane is C=C(C)CSC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane?
The InChIKey is COQBPALNJMBSPO-KXCACMGXSA-N. The full InChI is InChI=1S/C37H50O5SSi/c1-28(2)27-43-36-35(40-25-31-21-15-10-16-22-31)34(39-24-30-19-13-9-14-20-30)33(38-23-29-17-11-8-12-18-29)32(42-36)26-41-44(6,7)37(3,4)5/h8-22,32-36H,1,23-27H2,2-7H3/t32-,33-,34+,35-,36?/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane?
tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane has a molecular weight of 634.96 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfanyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane is sourced from PubChem (CID 162786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).