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

C11H12O5 — CID 166974533

IUPAC4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
SMILESCOC(=O)C1=COCC2C(C(=O)O)=CCC12
InChIInChI=1S/C11H12O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h3,5-6,8H,2,4H2,1H3,(H,12,13)
InChIKeyCWPVTFIZDQAXRL-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.72
Rot. Bonds2

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

4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid (PubChem CID 166974533) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
PubChem CID166974533
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid
SMILESCOC(=O)C1=COCC2C(C(=O)O)=CCC12
InChIInChI=1S/C11H12O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h3,5-6,8H,2,4H2,1H3,(H,12,13)
InChIKeyCWPVTFIZDQAXRL-UHFFFAOYSA-N
XLogP0.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid (CID 166974533) is 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid is COC(=O)C1=COCC2C(C(=O)O)=CCC12.
What is the InChIKey of 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
The InChIKey is CWPVTFIZDQAXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h3,5-6,8H,2,4H2,1H3,(H,12,13).
What are the key properties of 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid?
4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-carboxylic acid is sourced from PubChem (CID 166974533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).