5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C23H29FO5 — CID 57046429

IUPAC5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@@H]2C[C@H](O)[C@@H](C(=O)CCCOc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C23H29FO5/c24-17-7-9-18(10-8-17)29-11-3-5-20(25)23-19-13-15(4-1-2-6-22(27)28)12-16(19)14-21(23)26/h7-10,12,16,19,21,23,26H,1-6,11,13-14H2,(H,27,28)/t16-,19-,21+,23-/m1/s1
InChIKeyULUUVPOBRUEMOU-GLBGETKPSA-N
MW404.48 g/mol
LogP4.14
Rot. Bonds11

About 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 57046429) has the molecular formula C23H29FO5 and a molecular weight of 404.48 g/mol. Its IUPAC name is 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID57046429
Molecular FormulaC23H29FO5
Molecular Weight404.48 g/mol
Exact Mass404.20
IUPAC Name5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@@H]2C[C@H](O)[C@@H](C(=O)CCCOc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C23H29FO5/c24-17-7-9-18(10-8-17)29-11-3-5-20(25)23-19-13-15(4-1-2-6-22(27)28)12-16(19)14-21(23)26/h7-10,12,16,19,21,23,26H,1-6,11,13-14H2,(H,27,28)/t16-,19-,21+,23-/m1/s1
InChIKeyULUUVPOBRUEMOU-GLBGETKPSA-N
XLogP4.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.14
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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Related Compounds

5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 57081995
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
6-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 43352869
5-(4-fluorophenoxy)-2-oxopentanoic acid
CID 57302572
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
4-(4-fluorophenoxy)butanamide
CID 43244704
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123
2-[cyclopropyl-[4-(4-fluorophenoxy)butanoyl]amino]acetic acid
CID 60825538
4-[[(3aR,4R,5R,6aS)-4-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
CID 22828976

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 57046429) is 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is O=C(O)CCCCC1=C[C@@H]2C[C@H](O)[C@@H](C(=O)CCCOc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is ULUUVPOBRUEMOU-GLBGETKPSA-N. The full InChI is InChI=1S/C23H29FO5/c24-17-7-9-18(10-8-17)29-11-3-5-20(25)23-19-13-15(4-1-2-6-22(27)28)12-16(19)14-21(23)26/h7-10,12,16,19,21,23,26H,1-6,11,13-14H2,(H,27,28)/t16-,19-,21+,23-/m1/s1.
What are the key properties of 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 404.48 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5S,6S,6aR)-6-[4-(4-fluorophenoxy)butanoyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 57046429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).