diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate

C14H18O7 — CID 25001646

IUPACdiethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1OC2=C(C(=O)CCC2)[C@]1(O)C(=O)OCC
InChIInChI=1S/C14H18O7/c1-3-19-12(16)11-14(18,13(17)20-4-2)10-8(15)6-5-7-9(10)21-11/h11,18H,3-7H2,1-2H3/t11-,14-/m1/s1
InChIKeySUIUNFPAIHOROU-BXUZGUMPSA-N
MW298.29 g/mol
LogP0.25
Rot. Bonds4

About diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate

diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate (PubChem CID 25001646) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
PubChem CID25001646
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namediethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1OC2=C(C(=O)CCC2)[C@]1(O)C(=O)OCC
InChIInChI=1S/C14H18O7/c1-3-19-12(16)11-14(18,13(17)20-4-2)10-8(15)6-5-7-9(10)21-11/h11,18H,3-7H2,1-2H3/t11-,14-/m1/s1
InChIKeySUIUNFPAIHOROU-BXUZGUMPSA-N
XLogP0.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl (2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-2,3-dicarboxylate
CID 25062289
ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl (2R,3S,4R)-4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 124709124
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate (CID 25001646) is diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate is CCOC(=O)[C@H]1OC2=C(C(=O)CCC2)[C@]1(O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate?
The InChIKey is SUIUNFPAIHOROU-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H18O7/c1-3-19-12(16)11-14(18,13(17)20-4-2)10-8(15)6-5-7-9(10)21-11/h11,18H,3-7H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate?
diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate has a molecular weight of 298.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-2,3-dicarboxylate is sourced from PubChem (CID 25001646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).