(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C9H13FO2 — CID 59956908

IUPAC(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F
InChIInChI=1S/C9H13FO2/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h5-8H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyQPRRYESIKHYOHJ-NGJRWZKOSA-N
MW172.20 g/mol
LogP1.69
Rot. Bonds1

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

(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59956908) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59956908
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F
InChIInChI=1S/C9H13FO2/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h5-8H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyQPRRYESIKHYOHJ-NGJRWZKOSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59956908) is (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F.
What is the InChIKey of (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QPRRYESIKHYOHJ-NGJRWZKOSA-N. The full InChI is InChI=1S/C9H13FO2/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h5-8H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 172.20 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59956908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).