(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one

C21H31FO2 — CID 143160779

IUPAC(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
SMILESCCCC(C)[C@H](CC(O)C(C)=O)C1CCCC1c1ccc(F)cc1
InChIInChI=1S/C21H31FO2/c1-4-6-14(2)20(13-21(24)15(3)23)19-8-5-7-18(19)16-9-11-17(22)12-10-16/h9-12,14,18-21,24H,4-8,13H2,1-3H3/t14?,18?,19?,20-,21?/m0/s1
InChIKeyFEWWDEGODWFNDE-ZJRISPBTSA-N
MW334.48 g/mol
LogP5.10
Rot. Bonds8

About (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one

(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one (PubChem CID 143160779) has the molecular formula C21H31FO2 and a molecular weight of 334.48 g/mol. Its IUPAC name is (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one.

Molecular Properties

Compound Name(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
PubChem CID143160779
Molecular FormulaC21H31FO2
Molecular Weight334.48 g/mol
Exact Mass334.23
IUPAC Name(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one
SMILESCCCC(C)[C@H](CC(O)C(C)=O)C1CCCC1c1ccc(F)cc1
InChIInChI=1S/C21H31FO2/c1-4-6-14(2)20(13-21(24)15(3)23)19-8-5-7-18(19)16-9-11-17(22)12-10-16/h9-12,14,18-21,24H,4-8,13H2,1-3H3/t14?,18?,19?,20-,21?/m0/s1
InChIKeyFEWWDEGODWFNDE-ZJRISPBTSA-N
XLogP5.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Hydroxy-4-phenylbutan-2-one
CID 6428929
2-(2-Fluoro-4-(((1,2-trans)-2-hydroxycyclopentyl)methyl)phenyl)propanoic acid
CID 52948356
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349
2-Butanone, 4,4,4-trifluoro-3-hydroxy-1-phenyl-
CID 10104782
(S)-1-Phenyl-2-hydroxy-5-methyl-3-hexanone
CID 50901484
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
2-(2-Fluoro-4-(((1,2-cis)-2-hydroxycyclopentyl)methyl)phenyl)propanoic acid
CID 52941067
8-Acetyl-12-hydroxy-14-phenyltetradecanoic acid
CID 90673282

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one?
The IUPAC name of (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one (CID 143160779) is (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one.
What is the SMILES notation for (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one?
The canonical SMILES for (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one is CCCC(C)[C@H](CC(O)C(C)=O)C1CCCC1c1ccc(F)cc1.
What is the InChIKey of (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one?
The InChIKey is FEWWDEGODWFNDE-ZJRISPBTSA-N. The full InChI is InChI=1S/C21H31FO2/c1-4-6-14(2)20(13-21(24)15(3)23)19-8-5-7-18(19)16-9-11-17(22)12-10-16/h9-12,14,18-21,24H,4-8,13H2,1-3H3/t14?,18?,19?,20-,21?/m0/s1.
What are the key properties of (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one?
(5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one has a molecular weight of 334.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-6-methylnonan-2-one is sourced from PubChem (CID 143160779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).