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

C16H25FO3 — CID 70526715

IUPAC(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)CC=C(O)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C
InChIInChI=1S/C16H25FO3/c1-3-4-5-11(17)6-7-13(18)16-10(2)8-14-12(16)9-15(19)20-14/h7,10-12,14,16,18H,3-6,8-9H2,1-2H3/t10-,11?,12+,14-,16+/m1/s1
InChIKeyXDRCNHWIAICEFF-UCKURIMVSA-N
MW284.37 g/mol
LogP3.93
Rot. Bonds6

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

(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70526715) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70526715
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)CC=C(O)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C
InChIInChI=1S/C16H25FO3/c1-3-4-5-11(17)6-7-13(18)16-10(2)8-14-12(16)9-15(19)20-14/h7,10-12,14,16,18H,3-6,8-9H2,1-2H3/t10-,11?,12+,14-,16+/m1/s1
InChIKeyXDRCNHWIAICEFF-UCKURIMVSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-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,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70526715) is (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)CC=C(O)[C@@H]1[C@H]2CC(=O)O[C@@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XDRCNHWIAICEFF-UCKURIMVSA-N. The full InChI is InChI=1S/C16H25FO3/c1-3-4-5-11(17)6-7-13(18)16-10(2)8-14-12(16)9-15(19)20-14/h7,10-12,14,16,18H,3-6,8-9H2,1-2H3/t10-,11?,12+,14-,16+/m1/s1.
What are the key properties of (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 284.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70526715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).