2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid

C9H14O3 — CID 102568052

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)C1COC2CCCCC21
InChIInChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11)
InChIKeyZWELIZWEVXSHEJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid

2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid (PubChem CID 102568052) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
PubChem CID102568052
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)C1COC2CCCCC21
InChIInChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11)
InChIKeyZWELIZWEVXSHEJ-UHFFFAOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid (CID 102568052) is 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid is O=C(O)C1COC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
The InChIKey is ZWELIZWEVXSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 102568052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).