[4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C32H37NO8 — CID 163869449

About [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 163869449) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 163869449
• Molecular Formula: C32H37NO8
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.25
• IUPAC Name: [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(C)c1cc(N=O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2
• InChI: InChI=1S/C32H37NO8/c1-13(2)19-7-18(33-38)8-20(14(3)4)26(19)39-29(35)24-22-9-21-23(24)30(36)40-27(21)28(22)41-31(37)32-10-15-5-16(11-32)25(34)17(6-15)12-32/h7-8,13-17,21-24,27-28H,5-6,9-12H2,1-4H3
• InChIKey: PJMRNIXMKSYRFG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 125.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 163869449) is [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)c1cc(N=O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.

What is the InChIKey of [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is PJMRNIXMKSYRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO8/c1-13(2)19-7-18(33-38)8-20(14(3)4)26(19)39-29(35)24-22-9-21-23(24)30(36)40-27(21)28(22)41-31(37)32-10-15-5-16(11-32)25(34)17(6-15)12-32/h7-8,13-17,21-24,27-28H,5-6,9-12H2,1-4H3.

What are the key properties of [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 563.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 163869449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).