7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid

C10H12O4 — CID 67788603

IUPAC7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC(CO)=C2COCCC12
InChIInChI=1S/C10H12O4/c11-4-6-3-8(10(12)13)7-1-2-14-5-9(6)7/h3,7,11H,1-2,4-5H2,(H,12,13)
InChIKeyYWIFISJPXKDTBG-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.34
Rot. Bonds2

About 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid

7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (PubChem CID 67788603) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
PubChem CID67788603
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC(CO)=C2COCCC12
InChIInChI=1S/C10H12O4/c11-4-6-3-8(10(12)13)7-1-2-14-5-9(6)7/h3,7,11H,1-2,4-5H2,(H,12,13)
InChIKeyYWIFISJPXKDTBG-UHFFFAOYSA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-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 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (CID 67788603) is 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is O=C(O)C1=CC(CO)=C2COCCC12.
What is the InChIKey of 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The InChIKey is YWIFISJPXKDTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-4-6-3-8(10(12)13)7-1-2-14-5-9(6)7/h3,7,11H,1-2,4-5H2,(H,12,13).
What are the key properties of 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is sourced from PubChem (CID 67788603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).