(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

C21H24F3N3O4 — CID 90248559

IUPAC(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CC3CN(CC(F)(F)F)[C@H]3[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H24F3N3O4/c1-11-2-3-13(28)6-14(11)18-7-12-8-27(10-21(22,23)24)15(12)20(18,31)5-4-19(9-18)16(29)25-17(30)26-19/h2-3,6,12,15,28,31H,4-5,7-10H2,1H3,(H2,25,26,29,30)/t12?,15-,18-,19+,20-/m1/s1
InChIKeyVFDIOOBOMOEUBX-OSKOASLUSA-N
MW439.43 g/mol
LogP1.70
Rot. Bonds2

About (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90248559) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90248559
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CC3CN(CC(F)(F)F)[C@H]3[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H24F3N3O4/c1-11-2-3-13(28)6-14(11)18-7-12-8-27(10-21(22,23)24)15(12)20(18,31)5-4-19(9-18)16(29)25-17(30)26-19/h2-3,6,12,15,28,31H,4-5,7-10H2,1H3,(H2,25,26,29,30)/t12?,15-,18-,19+,20-/m1/s1
InChIKeyVFDIOOBOMOEUBX-OSKOASLUSA-N
XLogP1.70
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90248559) is (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1[C@]12CC3CN(CC(F)(F)F)[C@H]3[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O.
What is the InChIKey of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is VFDIOOBOMOEUBX-OSKOASLUSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-11-2-3-13(28)6-14(11)18-7-12-8-27(10-21(22,23)24)15(12)20(18,31)5-4-19(9-18)16(29)25-17(30)26-19/h2-3,6,12,15,28,31H,4-5,7-10H2,1H3,(H2,25,26,29,30)/t12?,15-,18-,19+,20-/m1/s1.
What are the key properties of (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 439.43 g/mol, XLogP of 1.70, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS,7bR)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)-1-(2,2,2-trifluoroethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90248559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).