ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate

C18H32O4Si — CID 12003280

IUPACethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)/C(=C\C)C(=O)OCC
InChIInChI=1S/C18H32O4Si/c1-10-14(17(20)21-12-3)16(19)13(4)15(11-2)22-23(8,9)18(5,6)7/h10-11,13,15H,2,12H2,1,3-9H3/b14-10+/t13-,15+/m1/s1
InChIKeyXUUUBLSJFBRJRW-AVLVDGKMSA-N
MW340.54 g/mol
LogP4.28
Rot. Bonds8

About ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate

ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate (PubChem CID 12003280) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
PubChem CID12003280
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Nameethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)/C(=C\C)C(=O)OCC
InChIInChI=1S/C18H32O4Si/c1-10-14(17(20)21-12-3)16(19)13(4)15(11-2)22-23(8,9)18(5,6)7/h10-11,13,15H,2,12H2,1,3-9H3/b14-10+/t13-,15+/m1/s1
InChIKeyXUUUBLSJFBRJRW-AVLVDGKMSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-6-prop-2-enylcyclohex-3-en-1-yl]acetate
CID 401705
methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 10754540
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
CID 12003279
ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363
(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
CID 15602517
3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
CID 56649929
prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
CID 56649932
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
CID 134839718
ethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 134839748

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate?
The IUPAC name of ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate (CID 12003280) is ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)/C(=C\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate?
The InChIKey is XUUUBLSJFBRJRW-AVLVDGKMSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-10-14(17(20)21-12-3)16(19)13(4)15(11-2)22-23(8,9)18(5,6)7/h10-11,13,15H,2,12H2,1,3-9H3/b14-10+/t13-,15+/m1/s1.
What are the key properties of ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate?
ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate has a molecular weight of 340.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 12003280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).