ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate

C13H22O3 — CID 101083205

IUPACethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@](C)(C(C)(C)C)C=C1C
InChIInChI=1S/C13H22O3/c1-7-15-11(14)10-9(2)8-13(6,16-10)12(3,4)5/h8,10H,7H2,1-6H3/t10-,13-/m0/s1
InChIKeyARGQSQJKRPLWKP-GWCFXTLKSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds2

About ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate

ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate (PubChem CID 101083205) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate
PubChem CID101083205
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@](C)(C(C)(C)C)C=C1C
InChIInChI=1S/C13H22O3/c1-7-15-11(14)10-9(2)8-13(6,16-10)12(3,4)5/h8,10H,7H2,1-6H3/t10-,13-/m0/s1
InChIKeyARGQSQJKRPLWKP-GWCFXTLKSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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-tert-butyl-2,5-dimethylfuran-2-carboxylate
CID 21630658
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 102376970
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
(5R)-4,4,9-trimethyl-2,6-dioxaspiro[4.5]dec-9-ene-1,7-dione
CID 162418441
Qcfbtxzvsarlom-uhfffaoysa-
CID 10487723
Ethyl 6-methyl-2,5-dihydropyran-6-carboxylate
CID 10583282
[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate
CID 54768367
5-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 59752306
(2-Oxooxolan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 67987699
tert-butyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 85840983
[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 89025244

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate (CID 101083205) is ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate is CCOC(=O)[C@H]1O[C@](C)(C(C)(C)C)C=C1C.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate?
The InChIKey is ARGQSQJKRPLWKP-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-15-11(14)10-9(2)8-13(6,16-10)12(3,4)5/h8,10H,7H2,1-6H3/t10-,13-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate?
ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 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-3,5-dimethyl-2H-furan-2-carboxylate is sourced from PubChem (CID 101083205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).