(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C16H25FO3 — CID 70430059

IUPAC(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCCC(F)C/C=C(/O)[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C16H25FO3/c1-2-3-4-11(17)5-6-14(19)16-13-9-12(18)7-10(13)8-15(16)20/h6,10-11,13,15-16,19-20H,2-5,7-9H2,1H3/b14-6+/t10-,11?,13-,15+,16-/m0/s1
InChIKeyRMVKWHSNZOVHSD-YRRQHDSISA-N
MW284.37 g/mol
LogP3.32
Rot. Bonds6

About (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70430059) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70430059
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCCC(F)C/C=C(/O)[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C16H25FO3/c1-2-3-4-11(17)5-6-14(19)16-13-9-12(18)7-10(13)8-15(16)20/h6,10-11,13,15-16,19-20H,2-5,7-9H2,1H3/b14-6+/t10-,11?,13-,15+,16-/m0/s1
InChIKeyRMVKWHSNZOVHSD-YRRQHDSISA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70430059) is (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCCCC(F)C/C=C(/O)[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RMVKWHSNZOVHSD-YRRQHDSISA-N. The full InChI is InChI=1S/C16H25FO3/c1-2-3-4-11(17)5-6-14(19)16-13-9-12(18)7-10(13)8-15(16)20/h6,10-11,13,15-16,19-20H,2-5,7-9H2,1H3/b14-6+/t10-,11?,13-,15+,16-/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 284.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).