2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid

C22H30O6 — CID 70505937

IUPAC2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid
SMILESCCCCCC(O)/C=C/C1C(Cc2cccc(OCC(=O)O)c2)C(=O)C[C@H]1O
InChIInChI=1S/C22H30O6/c1-2-3-4-7-16(23)9-10-18-19(21(25)13-20(18)24)12-15-6-5-8-17(11-15)28-14-22(26)27/h5-6,8-11,16,18-20,23-24H,2-4,7,12-14H2,1H3,(H,26,27)/b10-9+/t16?,18?,19?,20-/m1/s1
InChIKeyUWLOPLZLOOZOLZ-WZSWHBGGSA-N
MW390.48 g/mol
LogP2.76
Rot. Bonds11

About 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid

2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid (PubChem CID 70505937) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid
PubChem CID70505937
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid
SMILESCCCCCC(O)/C=C/C1C(Cc2cccc(OCC(=O)O)c2)C(=O)C[C@H]1O
InChIInChI=1S/C22H30O6/c1-2-3-4-7-16(23)9-10-18-19(21(25)13-20(18)24)12-15-6-5-8-17(11-15)28-14-22(26)27/h5-6,8-11,16,18-20,23-24H,2-4,7,12-14H2,1H3,(H,26,27)/b10-9+/t16?,18?,19?,20-/m1/s1
InChIKeyUWLOPLZLOOZOLZ-WZSWHBGGSA-N
XLogP2.76
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol
CID 89419695
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid (CID 70505937) is 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid is CCCCCC(O)/C=C/C1C(Cc2cccc(OCC(=O)O)c2)C(=O)C[C@H]1O.
What is the InChIKey of 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid?
The InChIKey is UWLOPLZLOOZOLZ-WZSWHBGGSA-N. The full InChI is InChI=1S/C22H30O6/c1-2-3-4-7-16(23)9-10-18-19(21(25)13-20(18)24)12-15-6-5-8-17(11-15)28-14-22(26)27/h5-6,8-11,16,18-20,23-24H,2-4,7,12-14H2,1H3,(H,26,27)/b10-9+/t16?,18?,19?,20-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid?
2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid has a molecular weight of 390.48 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70505937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).