tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane

C33H40O3SSi — CID 10460055

IUPACtert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane
SMILESCCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C33H40O3SSi/c1-5-34-32-25-24-31(30(35-32)23-15-16-26-37-27-17-9-6-10-18-27)36-38(33(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-22,24-25,30-32H,5,23,26H2,1-4H3/b16-15+/t30-,31+,32+/m1/s1
InChIKeyNUEDGOLMBRAPAQ-NBEMELKCSA-N
MW544.83 g/mol
LogP6.99
Rot. Bonds11

About tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane

tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane (PubChem CID 10460055) has the molecular formula C33H40O3SSi and a molecular weight of 544.83 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane
PubChem CID10460055
Molecular FormulaC33H40O3SSi
Molecular Weight544.83 g/mol
Exact Mass544.25
IUPAC Nametert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane
SMILESCCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C/C=C/CSc2ccccc2)O1
InChIInChI=1S/C33H40O3SSi/c1-5-34-32-25-24-31(30(35-32)23-15-16-26-37-27-17-9-6-10-18-27)36-38(33(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-22,24-25,30-32H,5,23,26H2,1-4H3/b16-15+/t30-,31+,32+/m1/s1
InChIKeyNUEDGOLMBRAPAQ-NBEMELKCSA-N
XLogP6.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-diphenyl-[[(2S)-5-phenylsulfanyl-2,5-dihydrofuran-2-yl]methoxy]silane
CID 102001880
[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] 2-chloroacetate
CID 9986563
(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol
CID 10030719
bromomethyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-dimethylsilane
CID 10072811
tert-butyl-[(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylsulfanylpentoxy]-diphenylsilane
CID 10255720
(1R)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
CID 10370535
[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
CID 10416185
(1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-yn-1-ol
CID 10460404
tert-butyl-[(2R)-2-(methoxymethoxy)-7-phenylsulfanylheptoxy]-diphenylsilane
CID 10554039
(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one
CID 10940919
tert-butyl-[(Z)-3-[(4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]-3-iodoprop-2-enoxy]-diphenylsilane
CID 10952552
tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane
CID 11157258

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane (CID 10460055) is tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane is CCO[C@@H]1C=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C/C=C/CSc2ccccc2)O1.
What is the InChIKey of tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane?
The InChIKey is NUEDGOLMBRAPAQ-NBEMELKCSA-N. The full InChI is InChI=1S/C33H40O3SSi/c1-5-34-32-25-24-31(30(35-32)23-15-16-26-37-27-17-9-6-10-18-27)36-38(33(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-22,24-25,30-32H,5,23,26H2,1-4H3/b16-15+/t30-,31+,32+/m1/s1.
What are the key properties of tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane?
tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane has a molecular weight of 544.83 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane is sourced from PubChem (CID 10460055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).