1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C10H14O4 — CID 54207399

IUPAC1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1=CCC2C(C(=O)O)COC(O)C12
InChIInChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h2,6-8,10,13H,3-4H2,1H3,(H,11,12)
InChIKeyPTMAVCAWNXUOGD-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.62
Rot. Bonds1

About 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 54207399) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID54207399
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1=CCC2C(C(=O)O)COC(O)C12
InChIInChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h2,6-8,10,13H,3-4H2,1H3,(H,11,12)
InChIKeyPTMAVCAWNXUOGD-UHFFFAOYSA-N
XLogP0.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-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 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 54207399) is 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is CC1=CCC2C(C(=O)O)COC(O)C12.
What is the InChIKey of 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is PTMAVCAWNXUOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h2,6-8,10,13H,3-4H2,1H3,(H,11,12).
What are the key properties of 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 54207399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).