[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate

C12H20O3 — CID 54768367

IUPAC[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C(C)(C)C)C=C1C
InChIInChI=1S/C12H20O3/c1-8-6-11(12(3,4)5)15-10(8)7-14-9(2)13/h6,10-11H,7H2,1-5H3/t10-,11-/m0/s1
InChIKeyXHFQPNBUXIRCAY-QWRGUYRKSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds2

About [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate

[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate (PubChem CID 54768367) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate
PubChem CID54768367
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C(C)(C)C)C=C1C
InChIInChI=1S/C12H20O3/c1-8-6-11(12(3,4)5)15-10(8)7-14-9(2)13/h6,10-11H,7H2,1-5H3/t10-,11-/m0/s1
InChIKeyXHFQPNBUXIRCAY-QWRGUYRKSA-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'}

Analyze [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Artemisyl acetate
CID 524254
3,3,6-Trimethylhepta-1,5-dien-4-yl propanoate
CID 101415797
[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] acetate
CID 14890510
[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate
CID 46934065
[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate
CID 163043628
[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10856786
[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11974281
(2S,5S)-5-tert-butyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan
CID 21630662
ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate
CID 101083205
(3,4,4-Trimethylcyclopent-2-en-1-yl) acetate
CID 46944496
2,6-Dimethylhepta-1,5-dien-4-yl acetate
CID 13019217
[(E)-3-methyl-5-propan-2-yloxypent-2-enyl] acetate
CID 21515694

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate?
The IUPAC name of [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate (CID 54768367) is [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate?
The canonical SMILES for [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](C(C)(C)C)C=C1C.
What is the InChIKey of [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate?
The InChIKey is XHFQPNBUXIRCAY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-6-11(12(3,4)5)15-10(8)7-14-9(2)13/h6,10-11H,7H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate?
[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate 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 [(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate is sourced from PubChem (CID 54768367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).