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

C22H35F3O5 — CID 22813301

IUPAC5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCC[C@H]([C@H](O)/C=C/[C@H]1[C@H](CO)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C22H35F3O5/c1-2-3-7-18(22(23,24)25)19(27)10-9-16-14(13-26)11-20-17(16)12-15(30-20)6-4-5-8-21(28)29/h9-10,14-20,26-27H,2-8,11-13H2,1H3,(H,28,29)/b10-9+/t14-,15-,16-,17+,18+,19+,20-/m0/s1
InChIKeyNAVQUKWVGUJBNB-GQZYUGMISA-N
MW436.51 g/mol
LogP4.32
Rot. Bonds12

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

5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 22813301) has the molecular formula C22H35F3O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID22813301
Molecular FormulaC22H35F3O5
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCCCC[C@H]([C@H](O)/C=C/[C@H]1[C@H](CO)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C22H35F3O5/c1-2-3-7-18(22(23,24)25)19(27)10-9-16-14(13-26)11-20-17(16)12-15(30-20)6-4-5-8-21(28)29/h9-10,14-20,26-27H,2-8,11-13H2,1H3,(H,28,29)/b10-9+/t14-,15-,16-,17+,18+,19+,20-/m0/s1
InChIKeyNAVQUKWVGUJBNB-GQZYUGMISA-N
XLogP4.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-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-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid (CID 22813301) is 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-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-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-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-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid is CCCC[C@H]([C@H](O)/C=C/[C@H]1[C@H](CO)C[C@@H]2O[C@@H](CCCCC(=O)O)C[C@H]12)C(F)(F)F.
What is the InChIKey of 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is NAVQUKWVGUJBNB-GQZYUGMISA-N. The full InChI is InChI=1S/C22H35F3O5/c1-2-3-7-18(22(23,24)25)19(27)10-9-16-14(13-26)11-20-17(16)12-15(30-20)6-4-5-8-21(28)29/h9-10,14-20,26-27H,2-8,11-13H2,1H3,(H,28,29)/b10-9+/t14-,15-,16-,17+,18+,19+,20-/m0/s1.
What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid?
5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-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 436.51 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-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 22813301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).