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

C15H17FO4 — CID 134934449

IUPAC(3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](COCc3ccccc3)[C@H](O)[C@@H](F)[C@@H]2O1
InChIInChI=1S/C15H17FO4/c16-13-14(18)11(10-6-12(17)20-15(10)13)8-19-7-9-4-2-1-3-5-9/h1-5,10-11,13-15,18H,6-8H2/t10-,11-,13-,14+,15-/m1/s1
InChIKeyGUJBFSNQLZOWEM-SOMZYNEFSA-N
MW280.29 g/mol
LogP1.46
Rot. Bonds4

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

(3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 134934449) has the molecular formula C15H17FO4 and a molecular weight of 280.29 g/mol. Its IUPAC name is (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID134934449
Molecular FormulaC15H17FO4
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name(3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](COCc3ccccc3)[C@H](O)[C@@H](F)[C@@H]2O1
InChIInChI=1S/C15H17FO4/c16-13-14(18)11(10-6-12(17)20-15(10)13)8-19-7-9-4-2-1-3-5-9/h1-5,10-11,13-15,18H,6-8H2/t10-,11-,13-,14+,15-/m1/s1
InChIKeyGUJBFSNQLZOWEM-SOMZYNEFSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 134934449) is (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](COCc3ccccc3)[C@H](O)[C@@H](F)[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GUJBFSNQLZOWEM-SOMZYNEFSA-N. The full InChI is InChI=1S/C15H17FO4/c16-13-14(18)11(10-6-12(17)20-15(10)13)8-19-7-9-4-2-1-3-5-9/h1-5,10-11,13-15,18H,6-8H2/t10-,11-,13-,14+,15-/m1/s1.
What are the key properties of (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 280.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6R,6aR)-6-fluoro-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 134934449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).