ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate

C21H42O7Si2 — CID 101396085

IUPACethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate
SMILESCCOC(=O)CC(=O)C[C@H](/C=C/[Si](OCC)(OCC)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O7Si2/c1-10-24-20(23)17-18(22)16-19(28-29(8,9)21(5,6)7)14-15-30(25-11-2,26-12-3)27-13-4/h14-15,19H,10-13,16-17H2,1-9H3/b15-14+/t19-/m0/s1
InChIKeyMXJVRNCIPZOBCN-IQGVVSCOSA-N
MW462.73 g/mol
LogP4.43
Rot. Bonds15

About ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate

ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate (PubChem CID 101396085) has the molecular formula C21H42O7Si2 and a molecular weight of 462.73 g/mol. Its IUPAC name is ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate
PubChem CID101396085
Molecular FormulaC21H42O7Si2
Molecular Weight462.73 g/mol
Exact Mass462.25
IUPAC Nameethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate
SMILESCCOC(=O)CC(=O)C[C@H](/C=C/[Si](OCC)(OCC)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O7Si2/c1-10-24-20(23)17-18(22)16-19(28-29(8,9)21(5,6)7)14-15-30(25-11-2,26-12-3)27-13-4/h14-15,19H,10-13,16-17H2,1-9H3/b15-14+/t19-/m0/s1
InChIKeyMXJVRNCIPZOBCN-IQGVVSCOSA-N
XLogP4.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate with MolForge

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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
CID 134839718
methyl (5S)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxo-5-prop-2-enoxyhexanoate
CID 135029957
ethyl (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11015964
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
Ethyl 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11091763
methyl (6E,8E)-3-oxo-5-trimethylsilyloxytetradeca-6,8-dienoate
CID 20330593
3-Oxo-5-trimethylsilyloxy-6-heptenoic acid methyl ester
CID 53718342
Methyl 3-oxo-5-trimethylsilyloxytetradeca-6,8-dienoate
CID 53967291
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
CID 57407910

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate?
The IUPAC name of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate (CID 101396085) is ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate.
What is the SMILES notation for ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate?
The canonical SMILES for ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate is CCOC(=O)CC(=O)C[C@H](/C=C/[Si](OCC)(OCC)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate?
The InChIKey is MXJVRNCIPZOBCN-IQGVVSCOSA-N. The full InChI is InChI=1S/C21H42O7Si2/c1-10-24-20(23)17-18(22)16-19(28-29(8,9)21(5,6)7)14-15-30(25-11-2,26-12-3)27-13-4/h14-15,19H,10-13,16-17H2,1-9H3/b15-14+/t19-/m0/s1.
What are the key properties of ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate?
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate has a molecular weight of 462.73 g/mol, XLogP of 4.43, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-7-triethoxysilylhept-6-enoate is sourced from PubChem (CID 101396085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).