methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate

C7H8O5 — CID 59952737

IUPACmethyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C7H8O5/c1-3-5(8)4(6(9)11-2)7(10)12-3/h3,8H,1-2H3/t3-/m0/s1
InChIKeyWOMPROYMYCCHOA-VKHMYHEASA-N
MW172.14 g/mol
LogP-0.08
Rot. Bonds1

About methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate

methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate (PubChem CID 59952737) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate
PubChem CID59952737
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C7H8O5/c1-3-5(8)4(6(9)11-2)7(10)12-3/h3,8H,1-2H3/t3-/m0/s1
InChIKeyWOMPROYMYCCHOA-VKHMYHEASA-N
XLogP-0.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate (CID 59952737) is methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate is COC(=O)C1=C(O)[C@H](C)OC1=O.
What is the InChIKey of methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate?
The InChIKey is WOMPROYMYCCHOA-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8O5/c1-3-5(8)4(6(9)11-2)7(10)12-3/h3,8H,1-2H3/t3-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate?
methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate has a molecular weight of 172.14 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 59952737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).