1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C21H44O5Si2 — CID 134839849

IUPAC1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O5Si2/c1-15(22)17-18(25-21(8,9)24-17)16(26-28(12,13)20(5,6)7)14-23-27(10,11)19(2,3)4/h16-18H,14H2,1-13H3/t16-,17+,18-/m1/s1
InChIKeyVNPOIIFJSSJXQU-FGTMMUONSA-N
MW432.75 g/mol
LogP5.51
Rot. Bonds7

About 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 134839849) has the molecular formula C21H44O5Si2 and a molecular weight of 432.75 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID134839849
Molecular FormulaC21H44O5Si2
Molecular Weight432.75 g/mol
Exact Mass432.27
IUPAC Name1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O5Si2/c1-15(22)17-18(25-21(8,9)24-17)16(26-28(12,13)20(5,6)7)14-23-27(10,11)19(2,3)4/h16-18H,14H2,1-13H3/t16-,17+,18-/m1/s1
InChIKeyVNPOIIFJSSJXQU-FGTMMUONSA-N
XLogP5.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11305043
(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 102575499
methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587266
1-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxolan-2-yl]propan-2-one
CID 134856017
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 162402950
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 58479494
(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypentan-3-one
CID 58479496
(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypentan-3-one
CID 58479497
5-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750323
(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 59466677
Methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2-octyl-1,3-dioxolane-4-carboxylate
CID 69670067

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 134839849) is 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is VNPOIIFJSSJXQU-FGTMMUONSA-N. The full InChI is InChI=1S/C21H44O5Si2/c1-15(22)17-18(25-21(8,9)24-17)16(26-28(12,13)20(5,6)7)14-23-27(10,11)19(2,3)4/h16-18H,14H2,1-13H3/t16-,17+,18-/m1/s1.
What are the key properties of 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 432.75 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 134839849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).