7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid

C22H32O5 — CID 11955406

IUPAC7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)(CO)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C22H32O5/c1-22(2,14-23)16-11-9-15(10-12-16)21-17(18(24)13-19(21)25)7-5-3-4-6-8-20(26)27/h9-12,17,19,21,23,25H,3-8,13-14H2,1-2H3,(H,26,27)/t17-,19+,21+/m0/s1
InChIKeyHNJALCPDBOOKTH-FBBABVLZSA-N
MW376.49 g/mol
LogP3.42
Rot. Bonds10

About 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 11955406) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID11955406
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)(CO)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C22H32O5/c1-22(2,14-23)16-11-9-15(10-12-16)21-17(18(24)13-19(21)25)7-5-3-4-6-8-20(26)27/h9-12,17,19,21,23,25H,3-8,13-14H2,1-2H3,(H,26,27)/t17-,19+,21+/m0/s1
InChIKeyHNJALCPDBOOKTH-FBBABVLZSA-N
XLogP3.42
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955382
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 22802389
methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
CID 23549474
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
CID 73425672
CID 73425672
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid
CID 59207913

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid (CID 11955406) is 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid is CC(C)(CO)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is HNJALCPDBOOKTH-FBBABVLZSA-N. The full InChI is InChI=1S/C22H32O5/c1-22(2,14-23)16-11-9-15(10-12-16)21-17(18(24)13-19(21)25)7-5-3-4-6-8-20(26)27/h9-12,17,19,21,23,25H,3-8,13-14H2,1-2H3,(H,26,27)/t17-,19+,21+/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 376.49 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 11955406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).