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

C16H30O4Si — CID 12003279

IUPACethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CC(=O)OCC
InChIInChI=1S/C16H30O4Si/c1-9-14(20-21(7,8)16(4,5)6)12(3)13(17)11-15(18)19-10-2/h9,12,14H,1,10-11H2,2-8H3/t12-,14-/m0/s1
InChIKeyCMTPVXOKSMOQQW-JSGCOSHPSA-N
MW314.50 g/mol
LogP3.72
Rot. Bonds8

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

ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate (PubChem CID 12003279) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
PubChem CID12003279
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Nameethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CC(=O)OCC
InChIInChI=1S/C16H30O4Si/c1-9-14(20-21(7,8)16(4,5)6)12(3)13(17)11-15(18)19-10-2/h9,12,14H,1,10-11H2,2-8H3/t12-,14-/m0/s1
InChIKeyCMTPVXOKSMOQQW-JSGCOSHPSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.72
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'}

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Related Compounds

ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
CID 134839718
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
methyl (4R,5S)-5-methoxy-4-methyl-3-oxohept-6-enoate
CID 17747932
dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
CID 10914446
ethyl (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11015964
dimethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
CID 11056555
Ethyl 5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxonon-8-enoate
CID 11091763
3-Oxo-5-trimethylsilyloxy-6-heptenoic acid methyl ester
CID 53718342
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]propanedioate
CID 10758840
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-oxodecanoate
CID 10904744

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate?
The IUPAC name of ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate (CID 12003279) is ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate?
The InChIKey is CMTPVXOKSMOQQW-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-9-14(20-21(7,8)16(4,5)6)12(3)13(17)11-15(18)19-10-2/h9,12,14H,1,10-11H2,2-8H3/t12-,14-/m0/s1.
What are the key properties of ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate?
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate has a molecular weight of 314.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 12003279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).