(1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione

C25H20BrNO4 — CID 11591056

About (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione

(1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione (PubChem CID 11591056) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione.

Molecular Properties

• Compound Name: (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
• PubChem CID: 11591056
• Molecular Formula: C25H20BrNO4
• Molecular Weight: 478.34 g/mol
• Exact Mass: 477.06
• IUPAC Name: (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
• SMILES: Cc1ccc([C@@H]2N(c3ccc(C)cc3)C(=O)[C@@]23O[C@H](c2ccc(Br)cc2)OC3=O)cc1
• InChI: InChI=1S/C25H20BrNO4/c1-15-3-7-17(8-4-15)21-25(23(28)27(21)20-13-5-16(2)6-14-20)24(29)30-22(31-25)18-9-11-19(26)12-10-18/h3-14,21-22H,1-2H3/t21-,22+,25-/m0/s1
• InChIKey: RNARQPWRNTZLOW-FBLLAGFSSA-N
• XLogP: 5.16
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.34
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?

The IUPAC name of (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione (CID 11591056) is (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione.

What is the SMILES notation for (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?

The canonical SMILES for (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione is Cc1ccc([C@@H]2N(c3ccc(C)cc3)C(=O)[C@@]23O[C@H](c2ccc(Br)cc2)OC3=O)cc1.

What is the InChIKey of (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?

The InChIKey is RNARQPWRNTZLOW-FBLLAGFSSA-N. The full InChI is InChI=1S/C25H20BrNO4/c1-15-3-7-17(8-4-15)21-25(23(28)27(21)20-13-5-16(2)6-14-20)24(29)30-22(31-25)18-9-11-19(26)12-10-18/h3-14,21-22H,1-2H3/t21-,22+,25-/m0/s1.

What are the key properties of (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione?

(1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione has a molecular weight of 478.34 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione is sourced from PubChem (CID 11591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).