ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

C12H16O5 — CID 101373578

IUPACethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)[C@@]1(O)C2=C(CCCC2=O)O[C@@H]1C
InChIInChI=1S/C12H16O5/c1-3-16-11(14)12(15)7(2)17-9-6-4-5-8(13)10(9)12/h7,15H,3-6H2,1-2H3/t7-,12+/m1/s1
InChIKeyRONRNWLNKRRHID-KRTXAFLBSA-N
MW240.25 g/mol
LogP0.71
Rot. Bonds2

About ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 101373578) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID101373578
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)[C@@]1(O)C2=C(CCCC2=O)O[C@@H]1C
InChIInChI=1S/C12H16O5/c1-3-16-11(14)12(15)7(2)17-9-6-4-5-8(13)10(9)12/h7,15H,3-6H2,1-2H3/t7-,12+/m1/s1
InChIKeyRONRNWLNKRRHID-KRTXAFLBSA-N
XLogP0.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 101373578) is ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)[C@@]1(O)C2=C(CCCC2=O)O[C@@H]1C.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is RONRNWLNKRRHID-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-16-11(14)12(15)7(2)17-9-6-4-5-8(13)10(9)12/h7,15H,3-6H2,1-2H3/t7-,12+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 101373578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).