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

C22H31FO6 — CID 22828976

IUPAC4-[[(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
SMILESO=C(O)CCCOC1C[C@@H]2C[C@@H](O)[C@H](CCC(O)COc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C22H31FO6/c23-15-3-6-17(7-4-15)29-13-16(24)5-8-19-20-12-18(10-14(20)11-21(19)25)28-9-1-2-22(26)27/h3-4,6-7,14,16,18-21,24-25H,1-2,5,8-13H2,(H,26,27)/t14-,16?,18?,19-,20-,21-/m1/s1
InChIKeyWUHZOFHPCBPVFQ-QEIKXJNYSA-N
MW410.48 g/mol
LogP3.00
Rot. Bonds11

About 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

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 (PubChem CID 22828976) has the molecular formula C22H31FO6 and a molecular weight of 410.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID22828976
Molecular FormulaC22H31FO6
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name4-[[(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
SMILESO=C(O)CCCOC1C[C@@H]2C[C@@H](O)[C@H](CCC(O)COc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C22H31FO6/c23-15-3-6-17(7-4-15)29-13-16(24)5-8-19-20-12-18(10-14(20)11-21(19)25)28-9-1-2-22(26)27/h3-4,6-7,14,16,18-21,24-25H,1-2,5,8-13H2,(H,26,27)/t14-,16?,18?,19-,20-,21-/m1/s1
InChIKeyWUHZOFHPCBPVFQ-QEIKXJNYSA-N
XLogP3.00
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22970236
4-[[(3aR,4S,5S,6aR)-4-[4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanenitrile
CID 56981396
(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
CID 129387928
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3S)-3-hydroxy-4-phenoxybutyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622773
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 57010404
8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57027283
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCOC1C[C@@H]2C[C@@H](O)[C@H](CCC(O)COc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is WUHZOFHPCBPVFQ-QEIKXJNYSA-N. The full InChI is InChI=1S/C22H31FO6/c23-15-3-6-17(7-4-15)29-13-16(24)5-8-19-20-12-18(10-14(20)11-21(19)25)28-9-1-2-22(26)27/h3-4,6-7,14,16,18-21,24-25H,1-2,5,8-13H2,(H,26,27)/t14-,16?,18?,19-,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.48 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).