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

C37H50O7SSi — CID 162786686

IUPACtert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane
SMILESC=C(C)CS(=O)(=O)C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H50O7SSi/c1-28(2)27-45(38,39)36-35(42-25-31-21-15-10-16-22-31)34(41-24-30-19-13-9-14-20-30)33(40-23-29-17-11-8-12-18-29)32(44-36)26-43-46(6,7)37(3,4)5/h8-22,32-36H,1,23-27H2,2-7H3/t32-,33-,34+,35-,36?/m1/s1
InChIKeyAQCDYPTZWPFDGY-KXCACMGXSA-N
MW666.95 g/mol
LogP7.48
Rot. Bonds15

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

tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane (PubChem CID 162786686) has the molecular formula C37H50O7SSi and a molecular weight of 666.95 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane
PubChem CID162786686
Molecular FormulaC37H50O7SSi
Molecular Weight666.95 g/mol
Exact Mass666.30
IUPAC Nametert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane
SMILESC=C(C)CS(=O)(=O)C1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H50O7SSi/c1-28(2)27-45(38,39)36-35(42-25-31-21-15-10-16-22-31)34(41-24-30-19-13-9-14-20-30)33(40-23-29-17-11-8-12-18-29)32(44-36)26-43-46(6,7)37(3,4)5/h8-22,32-36H,1,23-27H2,2-7H3/t32-,33-,34+,35-,36?/m1/s1
InChIKeyAQCDYPTZWPFDGY-KXCACMGXSA-N
XLogP7.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 69115861
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CID 165366570
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
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[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methoxy-tert-butyl-dimethylsilane
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2,3,4-Tri-o-benzyl-1-s-ethyl-l-thiofucopyranosid, 98%
CID 4622008
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
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(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran
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2,3,4,6-Tetra-O-benzyl-1,5-di-O-mesyl-D-glucitol
CID 11050769
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-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-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane (CID 162786686) is tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-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-enylsulfonyl)-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-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane is C=C(C)CS(=O)(=O)C1O[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-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane?
The InChIKey is AQCDYPTZWPFDGY-KXCACMGXSA-N. The full InChI is InChI=1S/C37H50O7SSi/c1-28(2)27-45(38,39)36-35(42-25-31-21-15-10-16-22-31)34(41-24-30-19-13-9-14-20-30)33(40-23-29-17-11-8-12-18-29)32(44-36)26-43-46(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-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane?
tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane has a molecular weight of 666.95 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(2R,3R,4S,5R)-6-(2-methylprop-2-enylsulfonyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]silane is sourced from PubChem (CID 162786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).