(3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H27FO4 — CID 57324769

IUPAC(3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C(O)C=C[C@@H]1[C@@H]2[C@H](C[C@H]1O)OC(=O)[C@H]2F
InChIInChI=1S/C17H27FO4/c1-4-5-8-17(2,3)13(20)7-6-10-11(19)9-12-14(10)15(18)16(21)22-12/h6-7,10-15,19-20H,4-5,8-9H2,1-3H3/t10-,11+,12-,13?,14+,15-/m0/s1
InChIKeyGZZAEVSOJGTDBN-JCEPKTAQSA-N
MW314.40 g/mol
LogP2.38
Rot. Bonds6

About (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57324769) has the molecular formula C17H27FO4 and a molecular weight of 314.40 g/mol. Its IUPAC name is (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57324769
Molecular FormulaC17H27FO4
Molecular Weight314.40 g/mol
Exact Mass314.19
IUPAC Name(3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C)C(O)C=C[C@@H]1[C@@H]2[C@H](C[C@H]1O)OC(=O)[C@H]2F
InChIInChI=1S/C17H27FO4/c1-4-5-8-17(2,3)13(20)7-6-10-11(19)9-12-14(10)15(18)16(21)22-12/h6-7,10-15,19-20H,4-5,8-9H2,1-3H3/t10-,11+,12-,13?,14+,15-/m0/s1
InChIKeyGZZAEVSOJGTDBN-JCEPKTAQSA-N
XLogP2.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-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 (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57324769) is (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C)C(O)C=C[C@@H]1[C@@H]2[C@H](C[C@H]1O)OC(=O)[C@H]2F.
What is the InChIKey of (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is GZZAEVSOJGTDBN-JCEPKTAQSA-N. The full InChI is InChI=1S/C17H27FO4/c1-4-5-8-17(2,3)13(20)7-6-10-11(19)9-12-14(10)15(18)16(21)22-12/h6-7,10-15,19-20H,4-5,8-9H2,1-3H3/t10-,11+,12-,13?,14+,15-/m0/s1.
What are the key properties of (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 314.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57324769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).