methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate

C13H22O4Si — CID 11000130

IUPACmethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-10-8-7-9(11(10)14)12(15)16-4/h7,10H,8H2,1-6H3/t10-/m0/s1
InChIKeyOISXYOGBTYNPRW-JTQLQIEISA-N
MW270.40 g/mol
LogP2.45
Rot. Bonds3

About methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate

methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate (PubChem CID 11000130) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
PubChem CID11000130
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-10-8-7-9(11(10)14)12(15)16-4/h7,10H,8H2,1-6H3/t10-/m0/s1
InChIKeyOISXYOGBTYNPRW-JTQLQIEISA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
CID 5468669
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 10754540
Methyl 5-[tert-butyl(dimethyl)silyl]oxycyclopentene-1-carboxylate
CID 10978087
Methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
CID 384352
methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
CID 6382534
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclopentene-1-carboxylate
CID 11391224
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]butanal
CID 11781505
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2-methyl-2H-furan-5-one
CID 44255097
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 85256715
Methyl 6-oxo-3-trimethylsilyloxycyclohexene-1-carboxylate
CID 92017143

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate (CID 11000130) is methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate is COC(=O)C1=CC[C@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is OISXYOGBTYNPRW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-10-8-7-9(11(10)14)12(15)16-4/h7,10H,8H2,1-6H3/t10-/m0/s1.
What are the key properties of methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11000130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).