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

C23H31N3O4 — CID 90228133

IUPAC(3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCCN1C(=O)N[C@]2(CC[C@@]3(O)[C@H]4C(CN4CC)C[C@]3(c3cc(O)ccc3C)C2)C1=O
InChIInChI=1S/C23H31N3O4/c1-4-25-12-15-11-21(17-10-16(27)7-6-14(17)3)13-22(8-9-23(21,30)18(15)25)19(28)26(5-2)20(29)24-22/h6-7,10,15,18,27,30H,4-5,8-9,11-13H2,1-3H3,(H,24,29)/t15?,18-,21-,22+,23-/m1/s1
InChIKeyJCRYLMRWZVQULD-AXGDNVBPSA-N
MW413.52 g/mol
LogP1.89
Rot. Bonds3

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

(3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90228133) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90228133
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCCN1C(=O)N[C@]2(CC[C@@]3(O)[C@H]4C(CN4CC)C[C@]3(c3cc(O)ccc3C)C2)C1=O
InChIInChI=1S/C23H31N3O4/c1-4-25-12-15-11-21(17-10-16(27)7-6-14(17)3)13-22(8-9-23(21,30)18(15)25)19(28)26(5-2)20(29)24-22/h6-7,10,15,18,27,30H,4-5,8-9,11-13H2,1-3H3,(H,24,29)/t15?,18-,21-,22+,23-/m1/s1
InChIKeyJCRYLMRWZVQULD-AXGDNVBPSA-N
XLogP1.89
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90228133) is (3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is CCN1C(=O)N[C@]2(CC[C@@]3(O)[C@H]4C(CN4CC)C[C@]3(c3cc(O)ccc3C)C2)C1=O.
What is the InChIKey of (3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is JCRYLMRWZVQULD-AXGDNVBPSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-25-12-15-11-21(17-10-16(27)7-6-14(17)3)13-22(8-9-23(21,30)18(15)25)19(28)26(5-2)20(29)24-22/h6-7,10,15,18,27,30H,4-5,8-9,11-13H2,1-3H3,(H,24,29)/t15?,18-,21-,22+,23-/m1/s1.
What are the key properties of (3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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 413.52 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)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 90228133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).