(2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione

C31H33N3O5 — CID 139040399

About (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione

(2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione (PubChem CID 139040399) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione.

Molecular Properties

• Compound Name: (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione
• PubChem CID: 139040399
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione
• SMILES: Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23O[C@@H]3c2ccc([N+](=O)[O-])cc2)c(C)c1
• InChI: InChI=1S/C31H33N3O5/c1-17-13-19(3)25(20(4)14-17)32-28(35)30(7,8)29(36)33(26-21(5)15-18(2)16-22(26)6)31(32)27(39-31)23-9-11-24(12-10-23)34(37)38/h9-16,27H,1-8H3/t27-/m1/s1
• InChIKey: OTNDKIKFTINBNF-HHHXNRCGSA-N
• XLogP: 6.28
• TPSA: 96.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione?

The IUPAC name of (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione (CID 139040399) is (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione.

What is the SMILES notation for (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione?

The canonical SMILES for (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione is Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(c3c(C)cc(C)cc3C)C23O[C@@H]3c2ccc([N+](=O)[O-])cc2)c(C)c1.

What is the InChIKey of (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione?

The InChIKey is OTNDKIKFTINBNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-17-13-19(3)25(20(4)14-17)32-28(35)30(7,8)29(36)33(26-21(5)15-18(2)16-22(26)6)31(32)27(39-31)23-9-11-24(12-10-23)34(37)38/h9-16,27H,1-8H3/t27-/m1/s1.

What are the key properties of (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione?

(2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione has a molecular weight of 527.62 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6,6-dimethyl-2-(4-nitrophenyl)-4,8-bis(2,4,6-trimethylphenyl)-1-oxa-4,8-diazaspiro[2.5]octane-5,7-dione is sourced from PubChem (CID 139040399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).