(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C25H24Cl2O3 — CID 123662326

About (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123662326) has the molecular formula C25H24Cl2O3 and a molecular weight of 443.37 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 123662326
• Molecular Formula: C25H24Cl2O3
• Molecular Weight: 443.37 g/mol
• Exact Mass: 442.11
• IUPAC Name: (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: CCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)CC[C@]2(C)O1
• InChI: InChI=1S/C25H24Cl2O3/c1-4-13-5-6-14(16-8-7-15(26)12-18(16)27)11-17(13)19-22(28)20-21(23(19)29)25(3)10-9-24(20,2)30-25/h5-8,11-12,19-21H,4,9-10H2,1-3H3/t19?,20-,21+,24-,25+
• InChIKey: QVLDGXOPJYWOFC-MDYAQFSDSA-N
• XLogP: 6.03
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123662326) is (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)CC[C@]2(C)O1.

What is the InChIKey of (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is QVLDGXOPJYWOFC-MDYAQFSDSA-N. The full InChI is InChI=1S/C25H24Cl2O3/c1-4-13-5-6-14(16-8-7-15(26)12-18(16)27)11-17(13)19-22(28)20-21(23(19)29)25(3)10-9-24(20,2)30-25/h5-8,11-12,19-21H,4,9-10H2,1-3H3/t19?,20-,21+,24-,25+.

What are the key properties of (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?

(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 443.37 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123662326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).