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

C8H11IO2 — CID 134964589

IUPAC(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C[C@H]2CC(=O)O[C@H]2[C@@H]1I
InChIInChI=1S/C8H11IO2/c1-4-2-5-3-6(10)11-8(5)7(4)9/h4-5,7-8H,2-3H2,1H3/t4-,5+,7-,8-/m1/s1
InChIKeyVAHSTCLGJMSYPV-IXROVEORSA-N
MW266.08 g/mol
LogP1.76
Rot. Bonds

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

(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 134964589) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID134964589
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C[C@H]2CC(=O)O[C@H]2[C@@H]1I
InChIInChI=1S/C8H11IO2/c1-4-2-5-3-6(10)11-8(5)7(4)9/h4-5,7-8H,2-3H2,1H3/t4-,5+,7-,8-/m1/s1
InChIKeyVAHSTCLGJMSYPV-IXROVEORSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 134964589) is (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@@H]1C[C@H]2CC(=O)O[C@H]2[C@@H]1I.
What is the InChIKey of (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is VAHSTCLGJMSYPV-IXROVEORSA-N. The full InChI is InChI=1S/C8H11IO2/c1-4-2-5-3-6(10)11-8(5)7(4)9/h4-5,7-8H,2-3H2,1H3/t4-,5+,7-,8-/m1/s1.
What are the key properties of (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 266.08 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-6-iodo-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 134964589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).