ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate

C12H20O3 — CID 11148552

IUPACethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@@](C)(C(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-6-14-10(13)9-7-8-12(5,15-9)11(2,3)4/h7-9H,6H2,1-5H3/t9-,12-/m0/s1
InChIKeyBOPXSONPQNSAHU-CABZTGNLSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds2

About ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate

ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate (PubChem CID 11148552) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
PubChem CID11148552
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@@](C)(C(C)(C)C)O1
InChIInChI=1S/C12H20O3/c1-6-14-10(13)9-7-8-12(5,15-9)11(2,3)4/h7-9H,6H2,1-5H3/t9-,12-/m0/s1
InChIKeyBOPXSONPQNSAHU-CABZTGNLSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
CID 11334290
ethyl (2S,5S)-5-tert-butyl-2,5-dimethylfuran-2-carboxylate
CID 21630658
ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate
CID 101083205
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10631818
propan-2-yl 2-[(E)-2-methylhex-4-en-3-yl]oxyacetate
CID 13673785
methyl (2R,3S,6R)-3-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441274
methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 102376970
propan-2-yl 2-[(E,3R)-2-methylhex-4-en-3-yl]oxyacetate
CID 134880617
methyl (2R,6S)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 134930650
5-Tert-butyl-2,5-dihydrofuran-2-carboxylic acid
CID 134975635
[(2s,5s)-5-Methyl-5-formyl-2,5-dihydrofuran-2yl]methyl 2,2-dimethylpropanoate
CID 145722157
methyl 5-methyl-2H-furan-5-carboxylate
CID 15128398

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate (CID 11148552) is ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate is CCOC(=O)[C@@H]1C=C[C@@](C)(C(C)(C)C)O1.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate?
The InChIKey is BOPXSONPQNSAHU-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-14-10(13)9-7-8-12(5,15-9)11(2,3)4/h7-9H,6H2,1-5H3/t9-,12-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate?
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate is sourced from PubChem (CID 11148552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).