tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate

C12H16O4 — CID 89307981

IUPACtert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate
SMILESC#C[C@@]1(C)C=C[C@H](OC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H16O4/c1-6-12(5)8-7-9(15-12)14-10(13)16-11(2,3)4/h1,7-9H,2-5H3/t9-,12+/m1/s1
InChIKeyGFDNRTPLUVIYIC-SKDRFNHKSA-N
MW224.26 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate

tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate (PubChem CID 89307981) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate
PubChem CID89307981
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nametert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate
SMILESC#C[C@@]1(C)C=C[C@H](OC(=O)OC(C)(C)C)O1
InChIInChI=1S/C12H16O4/c1-6-12(5)8-7-9(15-12)14-10(13)16-11(2,3)4/h1,7-9H,2-5H3/t9-,12+/m1/s1
InChIKeyGFDNRTPLUVIYIC-SKDRFNHKSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate?
The IUPAC name of tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate (CID 89307981) is tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate?
The canonical SMILES for tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate is C#C[C@@]1(C)C=C[C@H](OC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate?
The InChIKey is GFDNRTPLUVIYIC-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-12(5)8-7-9(15-12)14-10(13)16-11(2,3)4/h1,7-9H,2-5H3/t9-,12+/m1/s1.
What are the key properties of tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate?
tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate has a molecular weight of 224.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,5R)-5-ethynyl-5-methyl-2H-furan-2-yl] carbonate is sourced from PubChem (CID 89307981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).