7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid

C22H30O5 — CID 5311223

IUPAC7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1
InChIKeyNZGFSDWJUZOAAX-KAVAACISSA-N
MW374.48 g/mol
LogP4.00
Rot. Bonds12

About 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 5311223) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID5311223
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIInChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1
InChIKeyNZGFSDWJUZOAAX-KAVAACISSA-N
XLogP4.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 5311223) is 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)COc1ccccc1.
What is the InChIKey of 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NZGFSDWJUZOAAX-KAVAACISSA-N. The full InChI is InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 374.48 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 5311223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).