[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate

C22H42O6Si — CID 11575595

IUPAC[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
SMILESC[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C22H42O6Si/c1-15(14-25-19(24)20(2,3)4)17(28-29(10,11)21(5,6)7)18-16(12-13-23)26-22(8,9)27-18/h13,15-18H,12,14H2,1-11H3/t15-,16+,17-,18+/m1/s1
InChIKeyCEHMFTSGQAWBND-XDNAFOTISA-N
MW430.66 g/mol
LogP4.71
Rot. Bonds8

About [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate

[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 11575595) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
PubChem CID11575595
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate
SMILESC[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C22H42O6Si/c1-15(14-25-19(24)20(2,3)4)17(28-29(10,11)21(5,6)7)18-16(12-13-23)26-22(8,9)27-18/h13,15-18H,12,14H2,1-11H3/t15-,16+,17-,18+/m1/s1
InChIKeyCEHMFTSGQAWBND-XDNAFOTISA-N
XLogP4.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
ethyl 3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 44515757
(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
CID 44604624
methyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 134971262
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
CID 135017575
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
[(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
CID 21638267
2-[(5R)-5-[(4S)-2,2-dimethyl-5-triethylsilyloxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 89338520
ethyl 3-[(4R,5R)-5-[2-(ethoxymethyl)-3-oxopropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 144193769
[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
CID 170516649

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate (CID 11575595) is [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate is C[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O.
What is the InChIKey of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
The InChIKey is CEHMFTSGQAWBND-XDNAFOTISA-N. The full InChI is InChI=1S/C22H42O6Si/c1-15(14-25-19(24)20(2,3)4)17(28-29(10,11)21(5,6)7)18-16(12-13-23)26-22(8,9)27-18/h13,15-18H,12,14H2,1-11H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate?
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 430.66 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11575595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).