(2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C24H23Cl2NO3 — CID 137230228

About (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 137230228) has the molecular formula C24H23Cl2NO3 and a molecular weight of 444.36 g/mol. Its IUPAC name is (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

• Compound Name: (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
• PubChem CID: 137230228
• Molecular Formula: C24H23Cl2NO3
• Molecular Weight: 444.36 g/mol
• Exact Mass: 443.11
• IUPAC Name: (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
• SMILES: CCc1ccc(-c2ccc(Cl)nc2Cl)cc1C1=C(O)[C@H]2[C@@H](C1=O)C1(C)CCC2(C)O1
• InChI: InChI=1S/C24H23Cl2NO3/c1-4-12-5-6-13(14-7-8-16(25)27-22(14)26)11-15(12)17-20(28)18-19(21(17)29)24(3)10-9-23(18,2)30-24/h5-8,11,18-19,28H,4,9-10H2,1-3H3/t18-,19+,23?,24?/m1/s1
• InChIKey: BPSDYRVTRLUFFV-AQUVGYMESA-N
• XLogP: 6.04
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?

The IUPAC name of (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 137230228) is (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

What is the SMILES notation for (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?

The canonical SMILES for (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(-c2ccc(Cl)nc2Cl)cc1C1=C(O)[C@H]2[C@@H](C1=O)C1(C)CCC2(C)O1.

What is the InChIKey of (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?

The InChIKey is BPSDYRVTRLUFFV-AQUVGYMESA-N. The full InChI is InChI=1S/C24H23Cl2NO3/c1-4-12-5-6-13(14-7-8-16(25)27-22(14)26)11-15(12)17-20(28)18-19(21(17)29)24(3)10-9-23(18,2)30-24/h5-8,11,18-19,28H,4,9-10H2,1-3H3/t18-,19+,23?,24?/m1/s1.

What are the key properties of (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?

(2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 444.36 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-4-[5-(2,6-dichloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 137230228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).