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

C15H22O5 — CID 11572745

IUPACethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)[C@@]1(O)C2=C(CCCC2=O)O[C@@H]1CC(C)C
InChIInChI=1S/C15H22O5/c1-4-19-14(17)15(18)12(8-9(2)3)20-11-7-5-6-10(16)13(11)15/h9,12,18H,4-8H2,1-3H3/t12-,15+/m1/s1
InChIKeyOJXZCIDZADXUGZ-DOMZBBRYSA-N
MW282.34 g/mol
LogP1.73
Rot. Bonds4

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

ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 11572745) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID11572745
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)[C@@]1(O)C2=C(CCCC2=O)O[C@@H]1CC(C)C
InChIInChI=1S/C15H22O5/c1-4-19-14(17)15(18)12(8-9(2)3)20-11-7-5-6-10(16)13(11)15/h9,12,18H,4-8H2,1-3H3/t12-,15+/m1/s1
InChIKeyOJXZCIDZADXUGZ-DOMZBBRYSA-N
XLogP1.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.73
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-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate (CID 11572745) is ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is CCOC(=O)[C@@]1(O)C2=C(CCCC2=O)O[C@@H]1CC(C)C.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is OJXZCIDZADXUGZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-19-14(17)15(18)12(8-9(2)3)20-11-7-5-6-10(16)13(11)15/h9,12,18H,4-8H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate?
ethyl (2R,3R)-3-hydroxy-2-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.73, 4 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-(2-methylpropyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 11572745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).