3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid

C12H12O5 — CID 146684273

IUPAC3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid
SMILESC[C@@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1
InChIInChI=1S/C12H12O5/c1-12(5-4-10(14)17-12)8-3-2-7(11(15)16)6-9(8)13/h2-3,6,13H,4-5H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyQBZZGMOAQWNCHR-LBPRGKRZSA-N
MW236.22 g/mol
LogP1.64
Rot. Bonds2

About 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid

3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid (PubChem CID 146684273) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid
PubChem CID146684273
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid
SMILESC[C@@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1
InChIInChI=1S/C12H12O5/c1-12(5-4-10(14)17-12)8-3-2-7(11(15)16)6-9(8)13/h2-3,6,13H,4-5H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyQBZZGMOAQWNCHR-LBPRGKRZSA-N
XLogP1.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid (CID 146684273) is 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid is C[C@@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1.
What is the InChIKey of 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid?
The InChIKey is QBZZGMOAQWNCHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12O5/c1-12(5-4-10(14)17-12)8-3-2-7(11(15)16)6-9(8)13/h2-3,6,13H,4-5H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid?
3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2S)-2-methyl-5-oxooxolan-2-yl]benzoic acid is sourced from PubChem (CID 146684273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).