(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid

C12H12O5 — CID 103547942

IUPAC(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccc2c(c1)OCC2=O
InChIInChI=1S/C12H12O5/c1-7(4-12(14)15)17-8-2-3-9-10(13)6-16-11(9)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyBHZXDVCETBGKOQ-ZETCQYMHSA-N
MW236.22 g/mol
LogP1.50
Rot. Bonds4

About (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid

(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid (PubChem CID 103547942) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
PubChem CID103547942
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
SMILESC[C@@H](CC(=O)O)Oc1ccc2c(c1)OCC2=O
InChIInChI=1S/C12H12O5/c1-7(4-12(14)15)17-8-2-3-9-10(13)6-16-11(9)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyBHZXDVCETBGKOQ-ZETCQYMHSA-N
XLogP1.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid?
The IUPAC name of (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid (CID 103547942) is (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid.
What is the SMILES notation for (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid?
The canonical SMILES for (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid is C[C@@H](CC(=O)O)Oc1ccc2c(c1)OCC2=O.
What is the InChIKey of (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid?
The InChIKey is BHZXDVCETBGKOQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(4-12(14)15)17-8-2-3-9-10(13)6-16-11(9)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid?
(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid is sourced from PubChem (CID 103547942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).