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

C11H14O4 — CID 72524953

IUPAC7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1OC=C(C(=O)O)C2CC=C(CO)C12
InChIInChI=1S/C11H14O4/c1-6-10-7(4-12)2-3-8(10)9(5-15-6)11(13)14/h2,5-6,8,10,12H,3-4H2,1H3,(H,13,14)
InChIKeyZUQOROREPDUUER-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.93
Rot. Bonds2

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

7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 72524953) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID72524953
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1OC=C(C(=O)O)C2CC=C(CO)C12
InChIInChI=1S/C11H14O4/c1-6-10-7(4-12)2-3-8(10)9(5-15-6)11(13)14/h2,5-6,8,10,12H,3-4H2,1H3,(H,13,14)
InChIKeyZUQOROREPDUUER-UHFFFAOYSA-N
XLogP0.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 72524953) is 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is CC1OC=C(C(=O)O)C2CC=C(CO)C12.
What is the InChIKey of 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is ZUQOROREPDUUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-10-7(4-12)2-3-8(10)9(5-15-6)11(13)14/h2,5-6,8,10,12H,3-4H2,1H3,(H,13,14).
What are the key properties of 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 72524953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).