1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone

C33H42O5Si — CID 11763323

IUPAC1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
SMILESCC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C33H42O5Si/c1-31(2,3)39(6,7)36-24-29-30(38-32(4,5)37-29)28(34)23-35-33(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,29-30H,23-24H2,1-7H3/t29-,30+/m0/s1
InChIKeyVKDKIPOGDFFKNM-XZWHSSHBSA-N
MW546.78 g/mol
LogP7.11
Rot. Bonds10

About 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone

1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone (PubChem CID 11763323) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone.

Molecular Properties

Compound Name1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
PubChem CID11763323
Molecular FormulaC33H42O5Si
Molecular Weight546.78 g/mol
Exact Mass546.28
IUPAC Name1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
SMILESCC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C33H42O5Si/c1-31(2,3)39(6,7)36-24-29-30(38-32(4,5)37-29)28(34)23-35-33(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,29-30H,23-24H2,1-7H3/t29-,30+/m0/s1
InChIKeyVKDKIPOGDFFKNM-XZWHSSHBSA-N
XLogP7.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
Methyl 3,5-di-O-benzyl-alpha-D-erythro-pentofuranosid-2-ulose
CID 53493674
[2-Acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-4-phenylmethoxyoxolan-3-yl] acetate
CID 67359153
methyl 2,3-di-O-methyl-6-O-triphenylmethyl-alpha-d-xylo-hexopyranosid-4-ulose
CID 70004751
methyl 2,3-di-O-methyl-6-O-triphenylmethyl-beta-d-xylo-hexopyranosid-4-ulose
CID 70006509
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 87369523
(3aR,6aR)-5-fluoro-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 126481505
2-fluoro-1-[(4R,5R)-5-(1-hydroxy-2-trityloxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 126481584
1-[(4S,5R)-5-(2-fluoroacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 126481587
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 140868117
[(1R)-1-[(3S,5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 141504014
1-[(3S,5S)-5-[1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-oxooxolan-3-yl]ethyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 173849949

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The IUPAC name of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone (CID 11763323) is 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone.
What is the SMILES notation for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The canonical SMILES for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone is CC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The InChIKey is VKDKIPOGDFFKNM-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-31(2,3)39(6,7)36-24-29-30(38-32(4,5)37-29)28(34)23-35-33(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,29-30H,23-24H2,1-7H3/t29-,30+/m0/s1.
What are the key properties of 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone has a molecular weight of 546.78 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone is sourced from PubChem (CID 11763323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).