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

C7H8O5 — CID 67725595

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

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

methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate (PubChem CID 67725595) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate
PubChem CID67725595
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)O[C@H]1C
InChIInChI=1S/C7H8O5/c1-3-4(6(9)11-2)5(8)7(10)12-3/h3,8H,1-2H3/t3-/m0/s1
InChIKeyASDFIQOUJVEOAG-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate (CID 67725595) is methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate is COC(=O)C1=C(O)C(=O)O[C@H]1C.
What is the InChIKey of methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate?
The InChIKey is ASDFIQOUJVEOAG-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8O5/c1-3-4(6(9)11-2)5(8)7(10)12-3/h3,8H,1-2H3/t3-/m0/s1.
What are the key properties of methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate?
methyl (2S)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-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)-4-hydroxy-2-methyl-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 67725595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).