ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate

C27H30N2O6 — CID 997031

About ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 997031) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 997031
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C
• InChI: InChI=1S/C27H30N2O6/c1-7-33-27(30)23-17(4)35-26(29)20(13-28)24(23)19-12-18(15(2)11-16(19)3)14-34-25-21(31-5)9-8-10-22(25)32-6/h8-12,24H,7,14,29H2,1-6H3/t24-/m0/s1
• InChIKey: DJIQQCIFPNWXCO-DEOSSOPVSA-N
• XLogP: 4.54
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 997031) is ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C.

What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is DJIQQCIFPNWXCO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-7-33-27(30)23-17(4)35-26(29)20(13-28)24(23)19-12-18(15(2)11-16(19)3)14-34-25-21(31-5)9-8-10-22(25)32-6/h8-12,24H,7,14,29H2,1-6H3/t24-/m0/s1.

What are the key properties of ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate?

ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 997031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).