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

C23H37F3O4 — CID 57109884

IUPAC5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
SMILESCCCC[C@](C)([C@H](C)C=C[C@H]1CC[C@@H]2O[C@@H](CCCCC(=O)OO)C[C@@H]21)C(F)(F)F
InChIInChI=1S/C23H37F3O4/c1-4-5-14-22(3,23(24,25)26)16(2)10-11-17-12-13-20-19(17)15-18(29-20)8-6-7-9-21(27)30-28/h10-11,16-20,28H,4-9,12-15H2,1-3H3/t16-,17+,18+,19-,20+,22-/m1/s1
InChIKeySPQIPXOGSQGZKJ-ZJICWGJPSA-N
MW434.54 g/mol
LogP6.70
Rot. Bonds11

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

5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (PubChem CID 57109884) has the molecular formula C23H37F3O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.

Molecular Properties

Compound Name5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
PubChem CID57109884
Molecular FormulaC23H37F3O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Name5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
SMILESCCCC[C@](C)([C@H](C)C=C[C@H]1CC[C@@H]2O[C@@H](CCCCC(=O)OO)C[C@@H]21)C(F)(F)F
InChIInChI=1S/C23H37F3O4/c1-4-5-14-22(3,23(24,25)26)16(2)10-11-17-12-13-20-19(17)15-18(29-20)8-6-7-9-21(27)30-28/h10-11,16-20,28H,4-9,12-15H2,1-3H3/t16-,17+,18+,19-,20+,22-/m1/s1
InChIKeySPQIPXOGSQGZKJ-ZJICWGJPSA-N
XLogP6.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The IUPAC name of 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid (CID 57109884) is 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid.
What is the SMILES notation for 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The canonical SMILES for 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is CCCC[C@](C)([C@H](C)C=C[C@H]1CC[C@@H]2O[C@@H](CCCCC(=O)OO)C[C@@H]21)C(F)(F)F.
What is the InChIKey of 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
The InChIKey is SPQIPXOGSQGZKJ-ZJICWGJPSA-N. The full InChI is InChI=1S/C23H37F3O4/c1-4-5-14-22(3,23(24,25)26)16(2)10-11-17-12-13-20-19(17)15-18(29-20)8-6-7-9-21(27)30-28/h10-11,16-20,28H,4-9,12-15H2,1-3H3/t16-,17+,18+,19-,20+,22-/m1/s1.
What are the key properties of 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid?
5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid has a molecular weight of 434.54 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3aR,4R,6aS)-4-[(3R,4R)-3,4-dimethyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid is sourced from PubChem (CID 57109884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).