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

C15H23FO4 — CID 14855204

IUPAC(3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(=O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C15H23FO4/c1-2-3-4-11(16)12(17)6-5-9-10-7-15(19)20-14(10)8-13(9)18/h9-11,13-14,18H,2-8H2,1H3/t9-,10-,11?,13-,14+/m1/s1
InChIKeyGFBATSSVWNLOAR-IBRWNILNSA-N
MW286.34 g/mol
LogP2.18
Rot. Bonds7

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

(3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 14855204) has the molecular formula C15H23FO4 and a molecular weight of 286.34 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID14855204
Molecular FormulaC15H23FO4
Molecular Weight286.34 g/mol
Exact Mass286.16
IUPAC Name(3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(=O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C15H23FO4/c1-2-3-4-11(16)12(17)6-5-9-10-7-15(19)20-14(10)8-13(9)18/h9-11,13-14,18H,2-8H2,1H3/t9-,10-,11?,13-,14+/m1/s1
InChIKeyGFBATSSVWNLOAR-IBRWNILNSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 14855204) is (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)C(=O)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GFBATSSVWNLOAR-IBRWNILNSA-N. The full InChI is InChI=1S/C15H23FO4/c1-2-3-4-11(16)12(17)6-5-9-10-7-15(19)20-14(10)8-13(9)18/h9-11,13-14,18H,2-8H2,1H3/t9-,10-,11?,13-,14+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 286.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 14855204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).