3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid

C12H12O3 — CID 90695175

IUPAC3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid
SMILESO=C(O)C1=CC2C(C1)OC1C=CC=CC12
InChIInChI=1S/C12H12O3/c13-12(14)7-5-9-8-3-1-2-4-10(8)15-11(9)6-7/h1-5,8-11H,6H2,(H,13,14)
InChIKeyOZWHXYQVKRCINK-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.53
Rot. Bonds1

About 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid

3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid (PubChem CID 90695175) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid
PubChem CID90695175
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid
SMILESO=C(O)C1=CC2C(C1)OC1C=CC=CC12
InChIInChI=1S/C12H12O3/c13-12(14)7-5-9-8-3-1-2-4-10(8)15-11(9)6-7/h1-5,8-11H,6H2,(H,13,14)
InChIKeyOZWHXYQVKRCINK-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-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

Related Compounds

(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylic acid
CID 118632672
(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid
CID 163211761
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 163156555
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 58864889
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749
3-methylcyclopentene-1-carboxylic acid
CID 12779737

Frequently Asked Questions

What is the IUPAC name of 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
The IUPAC name of 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid (CID 90695175) is 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid.
What is the SMILES notation for 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
The canonical SMILES for 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid is O=C(O)C1=CC2C(C1)OC1C=CC=CC12.
What is the InChIKey of 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
The InChIKey is OZWHXYQVKRCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(14)7-5-9-8-3-1-2-4-10(8)15-11(9)6-7/h1-5,8-11H,6H2,(H,13,14).
What are the key properties of 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid?
3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid has a molecular weight of 204.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4a,8a,8b-tetrahydro-3H-cyclopenta[b][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 90695175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).