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

C23H37F3O5 — CID 57119580

IUPAC5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
SMILESCCCC[C@H]([C@H](O)C=C[C@H]1[C@H](CO)C[C@@H]2O[C@@H](CCCC(C)C(=O)O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C23H37F3O5/c1-3-4-8-19(23(24,25)26)20(28)10-9-17-15(13-27)11-21-18(17)12-16(31-21)7-5-6-14(2)22(29)30/h9-10,14-21,27-28H,3-8,11-13H2,1-2H3,(H,29,30)/t14?,15-,16-,17-,18+,19+,20+,21-/m0/s1
InChIKeyHYFNFVRIOHZRJO-GQRBHPRASA-N
MW450.54 g/mol
LogP4.57
Rot. Bonds12

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

5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid (PubChem CID 57119580) has the molecular formula C23H37F3O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
PubChem CID57119580
Molecular FormulaC23H37F3O5
Molecular Weight450.54 g/mol
Exact Mass450.26
IUPAC Name5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid
SMILESCCCC[C@H]([C@H](O)C=C[C@H]1[C@H](CO)C[C@@H]2O[C@@H](CCCC(C)C(=O)O)C[C@H]12)C(F)(F)F
InChIInChI=1S/C23H37F3O5/c1-3-4-8-19(23(24,25)26)20(28)10-9-17-15(13-27)11-21-18(17)12-16(31-21)7-5-6-14(2)22(29)30/h9-10,14-21,27-28H,3-8,11-13H2,1-2H3,(H,29,30)/t14?,15-,16-,17-,18+,19+,20+,21-/m0/s1
InChIKeyHYFNFVRIOHZRJO-GQRBHPRASA-N
XLogP4.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid (CID 57119580) is 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid is CCCC[C@H]([C@H](O)C=C[C@H]1[C@H](CO)C[C@@H]2O[C@@H](CCCC(C)C(=O)O)C[C@H]12)C(F)(F)F.
What is the InChIKey of 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
The InChIKey is HYFNFVRIOHZRJO-GQRBHPRASA-N. The full InChI is InChI=1S/C23H37F3O5/c1-3-4-8-19(23(24,25)26)20(28)10-9-17-15(13-27)11-21-18(17)12-16(31-21)7-5-6-14(2)22(29)30/h9-10,14-21,27-28H,3-8,11-13H2,1-2H3,(H,29,30)/t14?,15-,16-,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of 5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid?
5-[(2S,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.57, 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-[(3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-2-methylpentanoic acid is sourced from PubChem (CID 57119580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).