2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid

C11H10O6 — CID 117348416

IUPAC2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
SMILESO=Cc1ccc(C(O)C(=O)O)c2c1OCCO2
InChIInChI=1S/C11H10O6/c12-5-6-1-2-7(8(13)11(14)15)10-9(6)16-3-4-17-10/h1-2,5,8,13H,3-4H2,(H,14,15)
InChIKeyGRFYLWZYCFDJJO-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.39
Rot. Bonds3

About 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid

2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid (PubChem CID 117348416) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
PubChem CID117348416
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
SMILESO=Cc1ccc(C(O)C(=O)O)c2c1OCCO2
InChIInChI=1S/C11H10O6/c12-5-6-1-2-7(8(13)11(14)15)10-9(6)16-3-4-17-10/h1-2,5,8,13H,3-4H2,(H,14,15)
InChIKeyGRFYLWZYCFDJJO-UHFFFAOYSA-N
XLogP0.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117466609
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117363550
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117471799
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304

Frequently Asked Questions

What is the IUPAC name of 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid (CID 117348416) is 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid is O=Cc1ccc(C(O)C(=O)O)c2c1OCCO2.
What is the InChIKey of 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid?
The InChIKey is GRFYLWZYCFDJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-5-6-1-2-7(8(13)11(14)15)10-9(6)16-3-4-17-10/h1-2,5,8,13H,3-4H2,(H,14,15).
What are the key properties of 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid?
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid has a molecular weight of 238.19 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).