(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C7H9IO2 — CID 11207476

IUPAC(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2CCC(I)[C@H]2O1
InChIInChI=1S/C7H9IO2/c8-5-2-1-4-3-6(9)10-7(4)5/h4-5,7H,1-3H2/t4-,5?,7+/m1/s1
InChIKeyCMPQBFWDBHKWRY-XWGOABOUSA-N
MW252.05 g/mol
LogP1.52
Rot. Bonds

About (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 11207476) has the molecular formula C7H9IO2 and a molecular weight of 252.05 g/mol. Its IUPAC name is (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID11207476
Molecular FormulaC7H9IO2
Molecular Weight252.05 g/mol
Exact Mass251.96
IUPAC Name(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2CCC(I)[C@H]2O1
InChIInChI=1S/C7H9IO2/c8-5-2-1-4-3-6(9)10-7(4)5/h4-5,7H,1-3H2/t4-,5?,7+/m1/s1
InChIKeyCMPQBFWDBHKWRY-XWGOABOUSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.52
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'}

Analyze (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 132933654
(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one
CID 10780238
(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134964589
(1S,2R,6S,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 11040886
(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 11435045
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 45098317
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 12654980
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 11049529
(3aS,5R,6S,6aR)-5,6-dihydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130757545
6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 85416030

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 11207476) is (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2CCC(I)[C@H]2O1.
What is the InChIKey of (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CMPQBFWDBHKWRY-XWGOABOUSA-N. The full InChI is InChI=1S/C7H9IO2/c8-5-2-1-4-3-6(9)10-7(4)5/h4-5,7H,1-3H2/t4-,5?,7+/m1/s1.
What are the key properties of (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 252.05 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11207476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).