4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C9H13IO2 — CID 147598629

IUPAC4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCCC1CC(I)C2COC(=O)C12
InChIInChI=1S/C9H13IO2/c1-2-5-3-7(10)6-4-12-9(11)8(5)6/h5-8H,2-4H2,1H3
InChIKeyFZRPCRXOFUGPRL-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.01
Rot. Bonds1

About 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 147598629) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID147598629
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Name4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCCC1CC(I)C2COC(=O)C12
InChIInChI=1S/C9H13IO2/c1-2-5-3-7(10)6-4-12-9(11)8(5)6/h5-8H,2-4H2,1H3
InChIKeyFZRPCRXOFUGPRL-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R)-6-ethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14754472
(4S,4aS,7S)-7-ethyl-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 143708505
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
8-amino-9-ethoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 149104854
3-ethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 89207968
(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168866
9-amino-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 146529876
8,9-dimethoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 58868408
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 147598629) is 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is CCC1CC(I)C2COC(=O)C12.
What is the InChIKey of 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is FZRPCRXOFUGPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO2/c1-2-5-3-7(10)6-4-12-9(11)8(5)6/h5-8H,2-4H2,1H3.
What are the key properties of 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 280.11 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-iodo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 147598629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).