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

C10H14O4 — CID 57009749

IUPAC7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1COCC2C(CO)=CCC12
InChIInChI=1S/C10H14O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1,7-9,11H,2-5H2,(H,12,13)
InChIKeyADVAMKZKNOZSIM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.27
Rot. Bonds2

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

7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 57009749) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID57009749
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1COCC2C(CO)=CCC12
InChIInChI=1S/C10H14O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1,7-9,11H,2-5H2,(H,12,13)
InChIKeyADVAMKZKNOZSIM-UHFFFAOYSA-N
XLogP0.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-oxolane-3,4-dicarboxylic acid
CID 45084963
7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 57070132
4-methyloxolane-3-carboxylic acid
CID 83669962
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
CID 5317525
4-[methyl(1,3-thiazol-5-ylmethyl)amino]oxolane-3-carboxylic acid
CID 112641436
(4-methyl-1,3,3a,4-tetrahydro-2-benzofuran-5-yl)methanol
CID 170343601
4-pyrrol-1-yloxolane-3-carboxylic acid
CID 66238471
4-(2-methylpropyl)oxolane-3-carboxylic acid
CID 84766287
4-cyclobutyloxane-3-carboxylic acid
CID 84769408
4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid
CID 84774751
4-[(2,2-difluoro-2-phenylethyl)-methylamino]oxolane-3-carboxylic acid
CID 116789972
4-[(3-ethylthiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66222473

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 57009749) is 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1COCC2C(CO)=CCC12.
What is the InChIKey of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is ADVAMKZKNOZSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1,7-9,11H,2-5H2,(H,12,13).
What are the key properties of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.27, 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,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 57009749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).