ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate

C21H40O6Si — CID 10811853

IUPACethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)C(=O)[C@H](C)[C@@H](C[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O6Si/c1-11-24-19(23)15(3)18(22)14(2)17(27-28(9,10)20(4,5)6)12-16-13-25-21(7,8)26-16/h14-17H,11-13H2,1-10H3/t14-,15?,16+,17-/m1/s1
InChIKeyQKCACGBMCJREOA-KFIMKLJYSA-N
MW416.63 g/mol
LogP4.32
Rot. Bonds9

About ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate

ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate (PubChem CID 10811853) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate
PubChem CID10811853
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Nameethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate
SMILESCCOC(=O)C(C)C(=O)[C@H](C)[C@@H](C[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O6Si/c1-11-24-19(23)15(3)18(22)14(2)17(27-28(9,10)20(4,5)6)12-16-13-25-21(7,8)26-16/h14-17H,11-13H2,1-10H3/t14-,15?,16+,17-/m1/s1
InChIKeyQKCACGBMCJREOA-KFIMKLJYSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
dimethyl (2R,5S)-5-butyl-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]oxolane-3,3-dicarboxylate
CID 101526185
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxyhex-5-ynyl]oxolan-2-yl]acetate
CID 102150066
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856
methyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 134971262
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxy-5-triethylsilyloxypentanoate
CID 134971266
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 134971288
methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 135012656

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate?
The IUPAC name of ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate (CID 10811853) is ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate?
The canonical SMILES for ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate is CCOC(=O)C(C)C(=O)[C@H](C)[C@@H](C[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate?
The InChIKey is QKCACGBMCJREOA-KFIMKLJYSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-11-24-19(23)15(3)18(22)14(2)17(27-28(9,10)20(4,5)6)12-16-13-25-21(7,8)26-16/h14-17H,11-13H2,1-10H3/t14-,15?,16+,17-/m1/s1.
What are the key properties of ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate?
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate has a molecular weight of 416.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate is sourced from PubChem (CID 10811853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).