trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one

C20H33FO2 — CID 70612571

IUPACtrans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one
SMILESCCC/C=C/CC[C@H]1C(=O)CC[C@@H]1C=CC(O)C(F)CCCC
InChIInChI=1S/C20H33FO2/c1-3-5-7-8-9-10-17-16(12-14-19(17)22)13-15-20(23)18(21)11-6-4-2/h7-8,13,15-18,20,23H,3-6,9-12,14H2,1-2H3/b8-7+,15-13?/t16-,17-,18?,20?/m1/s1
InChIKeyHYKYBAPMAVHLPE-UQBQETNZSA-N
MW324.48 g/mol
LogP5.16
Rot. Bonds11

About trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one

trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one (PubChem CID 70612571) has the molecular formula C20H33FO2 and a molecular weight of 324.48 g/mol. Its IUPAC name is trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one
PubChem CID70612571
Molecular FormulaC20H33FO2
Molecular Weight324.48 g/mol
Exact Mass324.25
IUPAC Nametrans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one
SMILESCCC/C=C/CC[C@H]1C(=O)CC[C@@H]1C=CC(O)C(F)CCCC
InChIInChI=1S/C20H33FO2/c1-3-5-7-8-9-10-17-16(12-14-19(17)22)13-15-20(23)18(21)11-6-4-2/h7-8,13,15-18,20,23H,3-6,9-12,14H2,1-2H3/b8-7+,15-13?/t16-,17-,18?,20?/m1/s1
InChIKeyHYKYBAPMAVHLPE-UQBQETNZSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one with MolForge

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Related Compounds

11-Deoxy-PGE1
CID 5283055
Trimoprostil
CID 6917757
11-Deoxy-PGE2
CID 5283062
(11alpha,13E,15S)-1,11,15-Trihydroxyprost-13-en-9-one
CID 5283054
11-Deoxyprostaglandin F1alpha
CID 5283069
9R,15S-dihydroxy-13E-prostaenoic acid
CID 5283071
11-Deoxy-16,16-dimethyl-PGE2
CID 5283063
Prostaglandin K2
CID 5283037
Prostaglandin K1
CID 16061102
(Z)-7-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 44378894
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 6216628
11-Deoxy-16,16-dimethylprostaglandin E2
CID 71684386

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one (CID 70612571) is trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one is CCC/C=C/CC[C@H]1C(=O)CC[C@@H]1C=CC(O)C(F)CCCC.
What is the InChIKey of trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one?
The InChIKey is HYKYBAPMAVHLPE-UQBQETNZSA-N. The full InChI is InChI=1S/C20H33FO2/c1-3-5-7-8-9-10-17-16(12-14-19(17)22)13-15-20(23)18(21)11-6-4-2/h7-8,13,15-18,20,23H,3-6,9-12,14H2,1-2H3/b8-7+,15-13?/t16-,17-,18?,20?/m1/s1.
What are the key properties of trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one?
trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one has a molecular weight of 324.48 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-(4-fluoro-3-hydroxyoct-1-enyl)-2-[(E)-hept-3-enyl]cyclopentan-1-one is sourced from PubChem (CID 70612571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).