1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one

C21H39FO3 — CID 59963421

IUPAC1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one
SMILESCCCCCC(=O)CC1C(O)CC(C)[C@@H]1CCC(O)C(F)CCCC
InChIInChI=1S/C21H39FO3/c1-4-6-8-9-16(23)14-18-17(15(3)13-21(18)25)11-12-20(24)19(22)10-7-5-2/h15,17-21,24-25H,4-14H2,1-3H3/t15?,17-,18?,19?,20?,21?/m0/s1
InChIKeyJZKRUVVSUKUHNN-NJBHPXHYSA-N
MW358.54 g/mol
LogP4.83
Rot. Bonds13

About 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one

1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one (PubChem CID 59963421) has the molecular formula C21H39FO3 and a molecular weight of 358.54 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one
PubChem CID59963421
Molecular FormulaC21H39FO3
Molecular Weight358.54 g/mol
Exact Mass358.29
IUPAC Name1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one
SMILESCCCCCC(=O)CC1C(O)CC(C)[C@@H]1CCC(O)C(F)CCCC
InChIInChI=1S/C21H39FO3/c1-4-6-8-9-16(23)14-18-17(15(3)13-21(18)25)11-12-20(24)19(22)10-7-5-2/h15,17-21,24-25H,4-14H2,1-3H3/t15?,17-,18?,19?,20?,21?/m0/s1
InChIKeyJZKRUVVSUKUHNN-NJBHPXHYSA-N
XLogP4.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one?
The IUPAC name of 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one (CID 59963421) is 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one.
What is the SMILES notation for 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one?
The canonical SMILES for 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one is CCCCCC(=O)CC1C(O)CC(C)[C@@H]1CCC(O)C(F)CCCC.
What is the InChIKey of 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one?
The InChIKey is JZKRUVVSUKUHNN-NJBHPXHYSA-N. The full InChI is InChI=1S/C21H39FO3/c1-4-6-8-9-16(23)14-18-17(15(3)13-21(18)25)11-12-20(24)19(22)10-7-5-2/h15,17-21,24-25H,4-14H2,1-3H3/t15?,17-,18?,19?,20?,21?/m0/s1.
What are the key properties of 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one?
1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one has a molecular weight of 358.54 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptan-2-one is sourced from PubChem (CID 59963421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).