methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate

C11H18O3 — CID 102376970

IUPACmethyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](C(C)(C)C)C=C1C
InChIInChI=1S/C11H18O3/c1-7-6-8(11(2,3)4)14-9(7)10(12)13-5/h6,8-9H,1-5H3/t8-,9-/m0/s1
InChIKeyTVZHXULZVPURLV-IUCAKERBSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds1

About methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate

methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate (PubChem CID 102376970) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
PubChem CID102376970
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](C(C)(C)C)C=C1C
InChIInChI=1S/C11H18O3/c1-7-6-8(11(2,3)4)14-9(7)10(12)13-5/h6,8-9H,1-5H3/t8-,9-/m0/s1
InChIKeyTVZHXULZVPURLV-IUCAKERBSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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-3,5-dimethyl-2H-furan-2-carboxylate
CID 101083205
methyl (2R,6R)-2-tert-butyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10631818
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
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
(5R)-4,4,9-trimethyl-2,6-dioxaspiro[4.5]dec-9-ene-1,7-dione
CID 162418441
Qcfbtxzvsarlom-uhfffaoysa-
CID 10487723
ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10749668
Methyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 15200909
[(2R,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-yl]methyl acetate
CID 54768367

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate (CID 102376970) is methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate is COC(=O)[C@H]1O[C@H](C(C)(C)C)C=C1C.
What is the InChIKey of methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
The InChIKey is TVZHXULZVPURLV-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-6-8(11(2,3)4)14-9(7)10(12)13-5/h6,8-9H,1-5H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate?
methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate is sourced from PubChem (CID 102376970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).