ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate

C21H42O5Si — CID 15366639

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate
SMILESCCOC(=O)CC(C)(CC(CC(=O)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si/c1-12-25-18(23)15-21(8,26-27(10,11)20(5,6)7)14-16(24-9)13-17(22)19(2,3)4/h16H,12-15H2,1-11H3
InChIKeyAGRVLPYLHGQLLU-UHFFFAOYSA-N
MW402.65 g/mol
LogP5.13
Rot. Bonds10

About ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate

ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate (PubChem CID 15366639) has the molecular formula C21H42O5Si and a molecular weight of 402.65 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate
PubChem CID15366639
Molecular FormulaC21H42O5Si
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate
SMILESCCOC(=O)CC(C)(CC(CC(=O)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O5Si/c1-12-25-18(23)15-21(8,26-27(10,11)20(5,6)7)14-16(24-9)13-17(22)19(2,3)4/h16H,12-15H2,1-11H3
InChIKeyAGRVLPYLHGQLLU-UHFFFAOYSA-N
XLogP5.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.13
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

(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
CID 102465250
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate (CID 15366639) is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate is CCOC(=O)CC(C)(CC(CC(=O)C(C)(C)C)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate?
The InChIKey is AGRVLPYLHGQLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5Si/c1-12-25-18(23)15-21(8,26-27(10,11)20(5,6)7)14-16(24-9)13-17(22)19(2,3)4/h16H,12-15H2,1-11H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate has a molecular weight of 402.65 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,8,8-trimethyl-7-oxononanoate is sourced from PubChem (CID 15366639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).