4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C9H12O3 — CID 91464342

IUPAC4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(=O)C1CCC2OC(=O)CC21
InChIInChI=1S/C9H12O3/c1-5(10)6-2-3-8-7(6)4-9(11)12-8/h6-8H,2-4H2,1H3
InChIKeyBFXKYZYBSCUSAR-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds1

About 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 91464342) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID91464342
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(=O)C1CCC2OC(=O)CC21
InChIInChI=1S/C9H12O3/c1-5(10)6-2-3-8-7(6)4-9(11)12-8/h6-8H,2-4H2,1H3
InChIKeyBFXKYZYBSCUSAR-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 91464342) is 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(=O)C1CCC2OC(=O)CC21.
What is the InChIKey of 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BFXKYZYBSCUSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5(10)6-2-3-8-7(6)4-9(11)12-8/h6-8H,2-4H2,1H3.
What are the key properties of 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 91464342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).