[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate

C13H22O4Si — CID 10923623

IUPAC[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22O4Si/c1-9(14)16-11-8-7-10(15)12(11)17-18(5,6)13(2,3)4/h7-8,11-12H,1-6H3/t11-,12-/m1/s1
InChIKeyJYQMTEANRFIPJI-VXGBXAGGSA-N
MW270.40 g/mol
LogP2.45
Rot. Bonds3

About [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate

[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate (PubChem CID 10923623) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate
PubChem CID10923623
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Name[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22O4Si/c1-9(14)16-11-8-7-10(15)12(11)17-18(5,6)13(2,3)4/h7-8,11-12H,1-6H3/t11-,12-/m1/s1
InChIKeyJYQMTEANRFIPJI-VXGBXAGGSA-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'}

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Related Compounds

[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472099
[(1S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-oxocyclohex-2-en-1-yl] acetate
CID 102288158
[Tert-butyl(dimethyl)silyl] 3-(3-oxoprop-1-enyl)oxirane-2-carboperoxoate
CID 124024334
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134923963
(2S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 135020560
[(3S,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 138975804
(4-Oxocyclopent-2-en-1-yl) 2-trimethylsilyloxyprop-2-enoate
CID 139257712
(6S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-2,5-dione
CID 164667839
[5-(2-Methylpropanoyloxy)-4-oxocyclopent-2-en-1-yl] 2-methylpropanoate
CID 9881502
4-O-[5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4-oxocyclopent-2-en-1-yl] 1-O-methyl (E)-but-2-enedioate
CID 9949721
(4-Oxo-5-propanoyloxycyclopent-2-en-1-yl) propanoate
CID 10176905

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate (CID 10923623) is [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate?
The InChIKey is JYQMTEANRFIPJI-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-9(14)16-11-8-7-10(15)12(11)17-18(5,6)13(2,3)4/h7-8,11-12H,1-6H3/t11-,12-/m1/s1.
What are the key properties of [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate?
[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate 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 [(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 10923623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).