(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

C8H9FO3 — CID 55296418

IUPAC(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F
InChIInChI=1S/C8H9FO3/c9-6-2-7-4(5(6)3-10)1-8(11)12-7/h3-7H,1-2H2/t4-,5-,6+,7+/m1/s1
InChIKeyHZUNIGHJDMSUSB-JWXFUTCRSA-N
MW172.15 g/mol
LogP0.47
Rot. Bonds1

About (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 55296418) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID55296418
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F
InChIInChI=1S/C8H9FO3/c9-6-2-7-4(5(6)3-10)1-8(11)12-7/h3-7H,1-2H2/t4-,5-,6+,7+/m1/s1
InChIKeyHZUNIGHJDMSUSB-JWXFUTCRSA-N
XLogP0.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (CID 55296418) is (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is O=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F.
What is the InChIKey of (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is HZUNIGHJDMSUSB-JWXFUTCRSA-N. The full InChI is InChI=1S/C8H9FO3/c9-6-2-7-4(5(6)3-10)1-8(11)12-7/h3-7H,1-2H2/t4-,5-,6+,7+/m1/s1.
What are the key properties of (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 172.15 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 55296418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).