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

C16H25FO3 — CID 70586483

IUPAC(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCC[C@@H](F)[C@@H](O)C=C[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C16H25FO3/c1-2-3-4-14(17)15(19)6-5-12-13-9-11(18)7-10(13)8-16(12)20/h5-6,10,12-16,19-20H,2-4,7-9H2,1H3/t10-,12+,13-,14+,15-,16+/m0/s1
InChIKeyVRDYWSRNTVTJIZ-JIVNZTTRSA-N
MW284.37 g/mol
LogP2.41
Rot. Bonds6

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

(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70586483) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-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-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70586483
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCCC[C@@H](F)[C@@H](O)C=C[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O
InChIInChI=1S/C16H25FO3/c1-2-3-4-14(17)15(19)6-5-12-13-9-11(18)7-10(13)8-16(12)20/h5-6,10,12-16,19-20H,2-4,7-9H2,1H3/t10-,12+,13-,14+,15-,16+/m0/s1
InChIKeyVRDYWSRNTVTJIZ-JIVNZTTRSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
5-hydroxy-4-(3-hydroxy-4-methylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57114894
5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76667092
(3aR,4R,5R,6aS)-4-[(E,3R,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70580665
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
(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
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
(1R,2R,3aS,6aR)-1-(4-hydroxyoct-1-enyl)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 67684153
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-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-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70586483) is (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-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-[(3S,4R)-4-fluoro-3-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-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCCC[C@@H](F)[C@@H](O)C=C[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is VRDYWSRNTVTJIZ-JIVNZTTRSA-N. The full InChI is InChI=1S/C16H25FO3/c1-2-3-4-14(17)15(19)6-5-12-13-9-11(18)7-10(13)8-16(12)20/h5-6,10,12-16,19-20H,2-4,7-9H2,1H3/t10-,12+,13-,14+,15-,16+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-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 2.41, 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-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70586483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).