[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane

C35H40O4SSi — CID 10031224

IUPAC[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane
SMILESCC1(C)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](C(O[Si](C)(C)C)Sc2ccccc2)O1
InChIInChI=1S/C35H40O4SSi/c1-34(2)37-31(32(38-34)33(39-41(3,4)5)40-30-24-16-9-17-25-30)26-36-35(27-18-10-6-11-19-27,28-20-12-7-13-21-28)29-22-14-8-15-23-29/h6-25,31-33H,26H2,1-5H3/t31-,32-,33?/m0/s1
InChIKeyFIXBGLMLCMZTHO-KOPQTXDBSA-N
MW584.85 g/mol
LogP8.49
Rot. Bonds11

About [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane

[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane (PubChem CID 10031224) has the molecular formula C35H40O4SSi and a molecular weight of 584.85 g/mol. Its IUPAC name is [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane.

Molecular Properties

Compound Name[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane
PubChem CID10031224
Molecular FormulaC35H40O4SSi
Molecular Weight584.85 g/mol
Exact Mass584.24
IUPAC Name[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane
SMILESCC1(C)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](C(O[Si](C)(C)C)Sc2ccccc2)O1
InChIInChI=1S/C35H40O4SSi/c1-34(2)37-31(32(38-34)33(39-41(3,4)5)40-30-24-16-9-17-25-30)26-36-35(27-18-10-6-11-19-27,28-20-12-7-13-21-28)29-22-14-8-15-23-29/h6-25,31-33H,26H2,1-5H3/t31-,32-,33?/m0/s1
InChIKeyFIXBGLMLCMZTHO-KOPQTXDBSA-N
XLogP8.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10875084
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
(3R,6R)-2-methyl-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 134865883
(4S,5S)-4,5-bis[(1S)-2-benzylsulfanyl-1-[(4-fluorophenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 70248462
Tert-butyl-[2-[1-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-1-methoxy-2,3,4-tris(phenylmethoxy)butoxy]ethoxy]-dimethylsilane
CID 123439089
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 11813246
[(4S,5S,7E)-4-[6-[bis(phenylmethoxy)methyl]cyclohexa-1,5-dien-1-yl]-2,6,6,8-tetramethyl-7-(phenylsulfanylmethylidene)-1,3-dioxa-2-boraspiro[4.5]dec-8-en-9-yl]oxy-tri(propan-2-yl)silane
CID 15381763
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 3,6-di-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273872
tert-butyl-[(3S,6R)-6-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-6-phenylsulfanylhex-4-ynoxy]-diphenylsilane
CID 72375793
(3aS,4S,7aS)-2,2-dimethyl-6-methylsulfanyl-4-(trityloxymethyl)-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 102408093
(3R,4S,5R)-3,4,5-tris(benzyloxy)-2-(phenylthio)tetrahydro-2H-pyran
CID 134822660

Frequently Asked Questions

What is the IUPAC name of [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane?
The IUPAC name of [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane (CID 10031224) is [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane.
What is the SMILES notation for [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane?
The canonical SMILES for [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane is CC1(C)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](C(O[Si](C)(C)C)Sc2ccccc2)O1.
What is the InChIKey of [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane?
The InChIKey is FIXBGLMLCMZTHO-KOPQTXDBSA-N. The full InChI is InChI=1S/C35H40O4SSi/c1-34(2)37-31(32(38-34)33(39-41(3,4)5)40-30-24-16-9-17-25-30)26-36-35(27-18-10-6-11-19-27,28-20-12-7-13-21-28)29-22-14-8-15-23-29/h6-25,31-33H,26H2,1-5H3/t31-,32-,33?/m0/s1.
What are the key properties of [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane?
[[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane has a molecular weight of 584.85 g/mol, XLogP of 8.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-phenylsulfanylmethoxy]-trimethylsilane is sourced from PubChem (CID 10031224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).