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

C22H30O5 — CID 35021687

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C22H30O5/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/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/b13-12+/t17-,18-,19-,21-/m1/s1
InChIKeyWDKPQDFHBMGHOW-ABXFKLLGSA-N
MW374.48 g/mol
LogP3.14
Rot. Bonds11

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

7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 35021687) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID35021687
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C22H30O5/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/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/b13-12+/t17-,18-,19-,21-/m1/s1
InChIKeyWDKPQDFHBMGHOW-ABXFKLLGSA-N
XLogP3.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.14
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 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 35021687) is 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is WDKPQDFHBMGHOW-ABXFKLLGSA-N. The full InChI is InChI=1S/C22H30O5/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/h3-5,8-9,12-13,17-19,21,23,25H,1-2,6-7,10-11,14-15H2,(H,26,27)/b13-12+/t17-,18-,19-,21-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 35021687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).