(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H28O5 — CID 5283067

IUPAC(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C22H28O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-19,21,23,25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,21-/m1/s1
InChIKeyDXWJXQSQVUJRNS-YYWARMNLSA-N
MW372.46 g/mol
LogP2.91
Rot. Bonds10

About (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 5283067) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID5283067
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C22H28O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-19,21,23,25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,21-/m1/s1
InChIKeyDXWJXQSQVUJRNS-YYWARMNLSA-N
XLogP2.91
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
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 (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 5283067) is (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is DXWJXQSQVUJRNS-YYWARMNLSA-N. The full InChI is InChI=1S/C22H28O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-19,21,23,25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 372.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 5283067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).