2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

C28H35FO6 — CID 67861228

About 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 67861228) has the molecular formula C28H35FO6 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 67861228
• Molecular Formula: C28H35FO6
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
• SMILES: Cc1cc(C)c(C=C[C@@H](O)C[C@@H](O)CC(=O)OCOC(=O)C(C)(C)C)c(-c2ccc(F)c(C)c2)c1
• InChI: InChI=1S/C28H35FO6/c1-17-11-18(2)23(24(12-17)20-7-10-25(29)19(3)13-20)9-8-21(30)14-22(31)15-26(32)34-16-35-27(33)28(4,5)6/h7-13,21-22,30-31H,14-16H2,1-6H3/t21-,22-/m1/s1
• InChIKey: CJJUKJQLIYXPMR-FGZHOGPDSA-N
• XLogP: 5.02
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (CID 67861228) is 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is Cc1cc(C)c(C=C[C@@H](O)C[C@@H](O)CC(=O)OCOC(=O)C(C)(C)C)c(-c2ccc(F)c(C)c2)c1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is CJJUKJQLIYXPMR-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H35FO6/c1-17-11-18(2)23(24(12-17)20-7-10-25(29)19(3)13-20)9-8-21(30)14-22(31)15-26(32)34-16-35-27(33)28(4,5)6/h7-13,21-22,30-31H,14-16H2,1-6H3/t21-,22-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?

2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 486.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 67861228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).