methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate

C15H30O4Si — CID 11514981

IUPACmethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
SMILESCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O
InChIInChI=1S/C15H30O4Si/c1-12(9-8-10-16)13(11-14(17)18-5)19-20(6,7)15(2,3)4/h10,12-13H,8-9,11H2,1-7H3/t12-,13+/m0/s1
InChIKeyYJJUCHOYWSUMOC-QWHCGFSZSA-N
MW302.49 g/mol
LogP3.56
Rot. Bonds8

About methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate

methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate (PubChem CID 11514981) has the molecular formula C15H30O4Si and a molecular weight of 302.49 g/mol. Its IUPAC name is methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
PubChem CID11514981
Molecular FormulaC15H30O4Si
Molecular Weight302.49 g/mol
Exact Mass302.19
IUPAC Namemethyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
SMILESCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O
InChIInChI=1S/C15H30O4Si/c1-12(9-8-10-16)13(11-14(17)18-5)19-20(6,7)15(2,3)4/h10,12-13H,8-9,11H2,1-7H3/t12-,13+/m0/s1
InChIKeyYJJUCHOYWSUMOC-QWHCGFSZSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl (3R,4S)-3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoropentanoate
CID 59806230
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463532
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methylnonanal
CID 11558306
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 14234520
methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N,2-dimethyl-7-oxoheptanamide
CID 58077726
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate?
The IUPAC name of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate (CID 11514981) is methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate.
What is the SMILES notation for methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate?
The canonical SMILES for methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate is COC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O.
What is the InChIKey of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate?
The InChIKey is YJJUCHOYWSUMOC-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H30O4Si/c1-12(9-8-10-16)13(11-14(17)18-5)19-20(6,7)15(2,3)4/h10,12-13H,8-9,11H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate?
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate has a molecular weight of 302.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate is sourced from PubChem (CID 11514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).