2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate

C25H33NO6 — CID 11123126

About 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11123126) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 11123126
• Molecular Formula: C25H33NO6
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.23
• IUPAC Name: 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate
• SMILES: C=C1C[C@@H](CCOC(=O)C(C)(C)C)O[C@@H](c2coc(COCc3ccc(OC)cc3)n2)C1
• InChI: InChI=1S/C25H33NO6/c1-17-12-20(10-11-30-24(27)25(2,3)4)32-22(13-17)21-15-31-23(26-21)16-29-14-18-6-8-19(28-5)9-7-18/h6-9,15,20,22H,1,10-14,16H2,2-5H3/t20-,22-/m1/s1
• InChIKey: GJUUUSMTKQAMFO-IFMALSPDSA-N
• XLogP: 5.16
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate (CID 11123126) is 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate is C=C1C[C@@H](CCOC(=O)C(C)(C)C)O[C@@H](c2coc(COCc3ccc(OC)cc3)n2)C1.

What is the InChIKey of 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is GJUUUSMTKQAMFO-IFMALSPDSA-N. The full InChI is InChI=1S/C25H33NO6/c1-17-12-20(10-11-30-24(27)25(2,3)4)32-22(13-17)21-15-31-23(26-21)16-29-14-18-6-8-19(28-5)9-7-18/h6-9,15,20,22H,1,10-14,16H2,2-5H3/t20-,22-/m1/s1.

What are the key properties of 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate?

2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 443.54 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11123126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).