2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate

C7H7O4- — CID 122706594

IUPAC2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
SMILESCC1=CC(=O)O[C@H]1CC(=O)[O-]
InChIInChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1/t5-/m0/s1
InChIKeyGXEVIPDDAUJTCF-YFKPBYRVSA-M
MW155.13 g/mol
LogP-1.00
Rot. Bonds2

About 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate

2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate (PubChem CID 122706594) has the molecular formula C7H7O4- and a molecular weight of 155.13 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate.

Molecular Properties

Compound Name2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
PubChem CID122706594
Molecular FormulaC7H7O4-
Molecular Weight155.13 g/mol
Exact Mass155.03
IUPAC Name2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
SMILESCC1=CC(=O)O[C@H]1CC(=O)[O-]
InChIInChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1/t5-/m0/s1
InChIKeyGXEVIPDDAUJTCF-YFKPBYRVSA-M
XLogP-1.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate?
The IUPAC name of 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate (CID 122706594) is 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate.
What is the SMILES notation for 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate?
The canonical SMILES for 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate is CC1=CC(=O)O[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate?
The InChIKey is GXEVIPDDAUJTCF-YFKPBYRVSA-M. The full InChI is InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1/t5-/m0/s1.
What are the key properties of 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate?
2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate has a molecular weight of 155.13 g/mol, XLogP of -1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate is sourced from PubChem (CID 122706594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).