(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate

C8H9O5- — CID 134959975

IUPAC(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate
SMILESCCOC(=O)[C@]1(C)C=C([O-])C(=O)O1
InChIInChI=1S/C8H10O5/c1-3-12-7(11)8(2)4-5(9)6(10)13-8/h4,9H,3H2,1-2H3/p-1/t8-/m0/s1
InChIKeyNGQUIYYJMUKZKK-QMMMGPOBSA-M
MW185.15 g/mol
LogP-0.89
Rot. Bonds2

About (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate

(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate (PubChem CID 134959975) has the molecular formula C8H9O5- and a molecular weight of 185.15 g/mol. Its IUPAC name is (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate.

Molecular Properties

Compound Name(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate
PubChem CID134959975
Molecular FormulaC8H9O5-
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate
SMILESCCOC(=O)[C@]1(C)C=C([O-])C(=O)O1
InChIInChI=1S/C8H10O5/c1-3-12-7(11)8(2)4-5(9)6(10)13-8/h4,9H,3H2,1-2H3/p-1/t8-/m0/s1
InChIKeyNGQUIYYJMUKZKK-QMMMGPOBSA-M
XLogP-0.89
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (E)-4-oxopent-2-enedioate
CID 71484200
Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
[(2R)-2-methyl-5-oxofuran-2-yl]methyl acetate
CID 21777520
Methyl 4,5-dihydrofuran-2-carboxylate
CID 12483585
2,5-Dihydro-4-hydroxy-2-methyl-5-oxo-2-furancarboxylic acid
CID 71436380
3-Methoxy-5-methyl-2(5h)-furanone
CID 14813848
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
Qlgkdnakgubftf-uhfffaoysa-
CID 13153938
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
ethyl (E)-2-(2,2-dimethylpropanoyloxy)-4-methylpent-2-enoate
CID 21632758

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate?
The IUPAC name of (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate (CID 134959975) is (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate.
What is the SMILES notation for (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate?
The canonical SMILES for (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate is CCOC(=O)[C@]1(C)C=C([O-])C(=O)O1.
What is the InChIKey of (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate?
The InChIKey is NGQUIYYJMUKZKK-QMMMGPOBSA-M. The full InChI is InChI=1S/C8H10O5/c1-3-12-7(11)8(2)4-5(9)6(10)13-8/h4,9H,3H2,1-2H3/p-1/t8-/m0/s1.
What are the key properties of (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate?
(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate has a molecular weight of 185.15 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate is sourced from PubChem (CID 134959975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).