7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid

C22H36O5 — CID 57056073

IUPAC7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)=O)C[C@H]1O
InChIInChI=1S/C22H36O5/c1-3-4-7-10-17(24)13-14-19-18(20(16(2)23)15-21(19)25)11-8-5-6-9-12-22(26)27/h13-14,17,19,21,24-25H,3-12,15H2,1-2H3,(H,26,27)/t17-,19+,21+/m0/s1
InChIKeyKFTWRPDQKZAYIA-FBBABVLZSA-N
MW380.53 g/mol
LogP4.18
Rot. Bonds14

About 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid (PubChem CID 57056073) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
PubChem CID57056073
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)=O)C[C@H]1O
InChIInChI=1S/C22H36O5/c1-3-4-7-10-17(24)13-14-19-18(20(16(2)23)15-21(19)25)11-8-5-6-9-12-22(26)27/h13-14,17,19,21,24-25H,3-12,15H2,1-2H3,(H,26,27)/t17-,19+,21+/m0/s1
InChIKeyKFTWRPDQKZAYIA-FBBABVLZSA-N
XLogP4.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.18
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'}

Analyze 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57017903
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopenten-1-yl]heptanoic acid
CID 18395416
7-[(4R,5R)-2-(fluoromethyl)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 18395396
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
CID 18395383
(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
(E)-7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-methoxycyclopenten-1-yl]hept-2-enoic acid
CID 139687154
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid (CID 57056073) is 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid is CCCCC[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)=O)C[C@H]1O.
What is the InChIKey of 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The InChIKey is KFTWRPDQKZAYIA-FBBABVLZSA-N. The full InChI is InChI=1S/C22H36O5/c1-3-4-7-10-17(24)13-14-19-18(20(16(2)23)15-21(19)25)11-8-5-6-9-12-22(26)27/h13-14,17,19,21,24-25H,3-12,15H2,1-2H3,(H,26,27)/t17-,19+,21+/m0/s1.
What are the key properties of 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 57056073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).