(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid

C8H8O4 — CID 163211761

IUPAC(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid
SMILESO=C1C[C@@H]2CC(C(=O)O)=C[C@@H]2O1
InChIInChI=1S/C8H8O4/c9-7-3-4-1-5(8(10)11)2-6(4)12-7/h2,4,6H,1,3H2,(H,10,11)/t4-,6-/m0/s1
InChIKeyHTPDOEOICCJDFP-NJGYIYPDSA-N
MW168.15 g/mol
LogP0.33
Rot. Bonds1

About (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid

(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid (PubChem CID 163211761) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid
PubChem CID163211761
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid
SMILESO=C1C[C@@H]2CC(C(=O)O)=C[C@@H]2O1
InChIInChI=1S/C8H8O4/c9-7-3-4-1-5(8(10)11)2-6(4)12-7/h2,4,6H,1,3H2,(H,10,11)/t4-,6-/m0/s1
InChIKeyHTPDOEOICCJDFP-NJGYIYPDSA-N
XLogP0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid (CID 163211761) is (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid is O=C1C[C@@H]2CC(C(=O)O)=C[C@@H]2O1.
What is the InChIKey of (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid?
The InChIKey is HTPDOEOICCJDFP-NJGYIYPDSA-N. The full InChI is InChI=1S/C8H8O4/c9-7-3-4-1-5(8(10)11)2-6(4)12-7/h2,4,6H,1,3H2,(H,10,11)/t4-,6-/m0/s1.
What are the key properties of (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid?
(3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylic acid is sourced from PubChem (CID 163211761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).