(2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one

C21H14Cl4O2 — CID 100966292

About (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one

(2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (PubChem CID 100966292) has the molecular formula C21H14Cl4O2 and a molecular weight of 440.15 g/mol. Its IUPAC name is (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one.

Molecular Properties

• Compound Name: (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
• PubChem CID: 100966292
• Molecular Formula: C21H14Cl4O2
• Molecular Weight: 440.15 g/mol
• Exact Mass: 437.97
• IUPAC Name: (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
• SMILES: Cc1ccc([C@@H]2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C21H14Cl4O2/c1-11-7-9-13(10-8-11)18-14(12-5-3-2-4-6-12)21(27-18)19(24)15(22)17(26)16(23)20(21)25/h2-10,14,18H,1H3/t14-,18-/m0/s1
• InChIKey: GZZANIBPRQNNFW-KSSFIOAISA-N
• XLogP: 6.55
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.15
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?

The IUPAC name of (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one (CID 100966292) is (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one.

What is the SMILES notation for (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?

The canonical SMILES for (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is Cc1ccc([C@@H]2OC3(C(Cl)=C(Cl)C(=O)C(Cl)=C3Cl)[C@H]2c2ccccc2)cc1.

What is the InChIKey of (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?

The InChIKey is GZZANIBPRQNNFW-KSSFIOAISA-N. The full InChI is InChI=1S/C21H14Cl4O2/c1-11-7-9-13(10-8-11)18-14(12-5-3-2-4-6-12)21(27-18)19(24)15(22)17(26)16(23)20(21)25/h2-10,14,18H,1H3/t14-,18-/m0/s1.

What are the key properties of (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one?

(2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one has a molecular weight of 440.15 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5,6,8,9-tetrachloro-2-(4-methylphenyl)-3-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one is sourced from PubChem (CID 100966292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).