3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid

C25H32O7 — CID 164609979

About 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid

3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid (PubChem CID 164609979) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
• PubChem CID: 164609979
• Molecular Formula: C25H32O7
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.21
• IUPAC Name: 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)O)cc1OC[C@@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
• InChI: InChI=1S/C25H32O7/c1-15(14-32-22-11-17(24(28)29)7-9-21(22)30-6)13-31-20-10-8-18(23(27)16(20)2)19(26)12-25(3,4)5/h7-11,15,27H,12-14H2,1-6H3,(H,28,29)/t15-/m0/s1
• InChIKey: GZICFKHMHKUSKA-HNNXBMFYSA-N
• XLogP: 5.12
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid?

The IUPAC name of 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid (CID 164609979) is 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid.

What is the SMILES notation for 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid?

The canonical SMILES for 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OC[C@@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C.

What is the InChIKey of 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid?

The InChIKey is GZICFKHMHKUSKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H32O7/c1-15(14-32-22-11-17(24(28)29)7-9-21(22)30-6)13-31-20-10-8-18(23(27)16(20)2)19(26)12-25(3,4)5/h7-11,15,27H,12-14H2,1-6H3,(H,28,29)/t15-/m0/s1.

What are the key properties of 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid?

3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid has a molecular weight of 444.52 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 164609979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).