2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid

C22H28O6 — CID 70620147

IUPAC2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
SMILESCCCCCC(=O)C=C[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H28O6/c1-2-3-5-10-16(23)11-12-17-18(13-21(25)26)19(24)14-20(17)28-22(27)15-8-6-4-7-9-15/h4,6-9,11-12,17-20,24H,2-3,5,10,13-14H2,1H3,(H,25,26)/t17-,18-,19+,20+/m1/s1
InChIKeyPQUDQEDJNZTWLX-ZRNYENFQSA-N
MW388.46 g/mol
LogP3.39
Rot. Bonds10

About 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid

2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid (PubChem CID 70620147) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
PubChem CID70620147
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
SMILESCCCCCC(=O)C=C[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H28O6/c1-2-3-5-10-16(23)11-12-17-18(13-21(25)26)19(24)14-20(17)28-22(27)15-8-6-4-7-9-15/h4,6-9,11-12,17-20,24H,2-3,5,10,13-14H2,1H3,(H,25,26)/t17-,18-,19+,20+/m1/s1
InChIKeyPQUDQEDJNZTWLX-ZRNYENFQSA-N
XLogP3.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
[(1'R,2'R,3'aR,6'aS)-1'-(3-oxonon-1-enyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 56637207
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid
CID 70591860
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57322896
[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57272674
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid
CID 88809071
2-[(1R)-2-[(E)-3-oxooct-1-enyl]-3-phenacyloxycyclopentyl]acetic acid
CID 142097253
[4-[(1E)-9-methyl-3-oxodeca-1,8-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672803
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid (CID 70620147) is 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid is CCCCCC(=O)C=C[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid?
The InChIKey is PQUDQEDJNZTWLX-ZRNYENFQSA-N. The full InChI is InChI=1S/C22H28O6/c1-2-3-5-10-16(23)11-12-17-18(13-21(25)26)19(24)14-20(17)28-22(27)15-8-6-4-7-9-15/h4,6-9,11-12,17-20,24H,2-3,5,10,13-14H2,1H3,(H,25,26)/t17-,18-,19+,20+/m1/s1.
What are the key properties of 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid?
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid has a molecular weight of 388.46 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70620147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).