[(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'}

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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).