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

C18H23FO4 — CID 57105588

IUPAC(3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](CC[C@@H](O)CCc3cccc(F)c3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H23FO4/c19-12-3-1-2-11(8-12)4-5-13(20)6-7-14-15-9-18(22)23-17(15)10-16(14)21/h1-3,8,13-17,20-21H,4-7,9-10H2/t13-,14+,15+,16+,17-/m0/s1
InChIKeyCPLUVDXTFZQKLD-UTSKFRMZSA-N
MW322.38 g/mol
LogP2.21
Rot. Bonds6

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

(3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57105588) has the molecular formula C18H23FO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57105588
Molecular FormulaC18H23FO4
Molecular Weight322.38 g/mol
Exact Mass322.16
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](CC[C@@H](O)CCc3cccc(F)c3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H23FO4/c19-12-3-1-2-11(8-12)4-5-13(20)6-7-14-15-9-18(22)23-17(15)10-16(14)21/h1-3,8,13-17,20-21H,4-7,9-10H2/t13-,14+,15+,16+,17-/m0/s1
InChIKeyCPLUVDXTFZQKLD-UTSKFRMZSA-N
XLogP2.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-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,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57105588) is (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](CC[C@@H](O)CCc3cccc(F)c3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CPLUVDXTFZQKLD-UTSKFRMZSA-N. The full InChI is InChI=1S/C18H23FO4/c19-12-3-1-2-11(8-12)4-5-13(20)6-7-14-15-9-18(22)23-17(15)10-16(14)21/h1-3,8,13-17,20-21H,4-7,9-10H2/t13-,14+,15+,16+,17-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 322.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57105588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).