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

C10H12O4 — CID 67789268

IUPAC1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESCC1=C2C(O)OCCC2C(C(=O)O)=C1
InChIInChI=1S/C10H12O4/c1-5-4-7(9(11)12)6-2-3-14-10(13)8(5)6/h4,6,10,13H,2-3H2,1H3,(H,11,12)
InChIKeyGCWGPWHEGBYKOR-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.68
Rot. Bonds1

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

1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (PubChem CID 67789268) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
PubChem CID67789268
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESCC1=C2C(O)OCCC2C(C(=O)O)=C1
InChIInChI=1S/C10H12O4/c1-5-4-7(9(11)12)6-2-3-14-10(13)8(5)6/h4,6,10,13H,2-3H2,1H3,(H,11,12)
InChIKeyGCWGPWHEGBYKOR-UHFFFAOYSA-N
XLogP0.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The IUPAC name of 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (CID 67789268) is 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.
What is the SMILES notation for 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The canonical SMILES for 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is CC1=C2C(O)OCCC2C(C(=O)O)=C1.
What is the InChIKey of 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The InChIKey is GCWGPWHEGBYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-4-7(9(11)12)6-2-3-14-10(13)8(5)6/h4,6,10,13H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
1-hydroxy-7-methyl-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.68, 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-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is sourced from PubChem (CID 67789268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).