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

C8H11FO3 — CID 55296419

IUPAC(3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](CO)[C@@H](F)C[C@@H]2O1
InChIInChI=1S/C8H11FO3/c9-6-2-7-4(5(6)3-10)1-8(11)12-7/h4-7,10H,1-3H2/t4-,5-,6+,7+/m1/s1
InChIKeyZTQAMSZPBUVPSX-JWXFUTCRSA-N
MW174.17 g/mol
LogP0.27
Rot. Bonds1

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

(3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 55296419) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID55296419
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name(3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](CO)[C@@H](F)C[C@@H]2O1
InChIInChI=1S/C8H11FO3/c9-6-2-7-4(5(6)3-10)1-8(11)12-7/h4-7,10H,1-3H2/t4-,5-,6+,7+/m1/s1
InChIKeyZTQAMSZPBUVPSX-JWXFUTCRSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 55296419) is (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](CO)[C@@H](F)C[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ZTQAMSZPBUVPSX-JWXFUTCRSA-N. The full InChI is InChI=1S/C8H11FO3/c9-6-2-7-4(5(6)3-10)1-8(11)12-7/h4-7,10H,1-3H2/t4-,5-,6+,7+/m1/s1.
What are the key properties of (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 174.17 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aS)-5-fluoro-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 55296419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).