1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C12H12O5 — CID 175692986

IUPAC1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC(=O)C1OC=C(C(=O)O)C2CC=C(C=O)C21
InChIInChI=1S/C12H12O5/c1-6(14)11-10-7(4-13)2-3-8(10)9(5-17-11)12(15)16/h2,4-5,8,10-11H,3H2,1H3,(H,15,16)
InChIKeyXOHVTYKNJVCLNV-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.70
Rot. Bonds3

About 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 175692986) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID175692986
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC(=O)C1OC=C(C(=O)O)C2CC=C(C=O)C21
InChIInChI=1S/C12H12O5/c1-6(14)11-10-7(4-13)2-3-8(10)9(5-17-11)12(15)16/h2,4-5,8,10-11H,3H2,1H3,(H,15,16)
InChIKeyXOHVTYKNJVCLNV-UHFFFAOYSA-N
XLogP0.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 175692986) is 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is CC(=O)C1OC=C(C(=O)O)C2CC=C(C=O)C21.
What is the InChIKey of 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is XOHVTYKNJVCLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6(14)11-10-7(4-13)2-3-8(10)9(5-17-11)12(15)16/h2,4-5,8,10-11H,3H2,1H3,(H,15,16).
What are the key properties of 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 175692986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).