5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid

C22H35F3O4 — CID 22813293

IUPAC5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCCC(C)(C(O)/C=C/[C@H]1CCC2OC(CCCCC(=O)O)C[C@@H]21)C(F)(F)F
InChIInChI=1S/C22H35F3O4/c1-3-4-13-21(2,22(23,24)25)19(26)12-10-15-9-11-18-17(15)14-16(29-18)7-5-6-8-20(27)28/h10,12,15-19,26H,3-9,11,13-14H2,1-2H3,(H,27,28)/b12-10+/t15-,16?,17-,18?,19?,21?/m1/s1
InChIKeyYNJRLALEKLBXOE-OFDRABJTSA-N
MW420.51 g/mol
LogP5.49
Rot. Bonds11

About 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid

5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 22813293) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID22813293
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCCC(C)(C(O)/C=C/[C@H]1CCC2OC(CCCCC(=O)O)C[C@@H]21)C(F)(F)F
InChIInChI=1S/C22H35F3O4/c1-3-4-13-21(2,22(23,24)25)19(26)12-10-15-9-11-18-17(15)14-16(29-18)7-5-6-8-20(27)28/h10,12,15-19,26H,3-9,11,13-14H2,1-2H3,(H,27,28)/b12-10+/t15-,16?,17-,18?,19?,21?/m1/s1
InChIKeyYNJRLALEKLBXOE-OFDRABJTSA-N
XLogP5.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid with MolForge

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Related Compounds

Methyl (3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octen-1-yl)-2-pentalenepentanoate
CID 6436040
11-Deoxyprostaglandin F1alpha
CID 5283069
9R,15S-dihydroxy-13E-prostaenoic acid
CID 5283071
5,6Beta-Dihydro PGI2
CID 91746207
6alpha-PGI1
CID 35024150
Tei 1324
CID 6439074
5,6-Dihydroprostacyclin
CID 6441087
11-Desoxyprostacyclin
CID 44144538
6beta-Pgi1
CID 5283108
9,11-Methane-epoxyprostaglandin F1alpha
CID 91746117
PGI1, 6beta
CID 53394230
5-[(2R,4R)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 171377316

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (CID 22813293) is 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is CCCCC(C)(C(O)/C=C/[C@H]1CCC2OC(CCCCC(=O)O)C[C@@H]21)C(F)(F)F.
What is the InChIKey of 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is YNJRLALEKLBXOE-OFDRABJTSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-3-4-13-21(2,22(23,24)25)19(26)12-10-15-9-11-18-17(15)14-16(29-18)7-5-6-8-20(27)28/h10,12,15-19,26H,3-9,11,13-14H2,1-2H3,(H,27,28)/b12-10+/t15-,16?,17-,18?,19?,21?/m1/s1.
What are the key properties of 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R)-4-[(E)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is sourced from PubChem (CID 22813293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).