3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C21H22N2O8 — CID 29093705

About 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 29093705) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
• PubChem CID: 29093705
• Molecular Formula: C21H22N2O8
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.14
• IUPAC Name: 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)OC(=O)[C@]12C(C(=O)OC)=C(N)N(CC(=O)OC)c1ccccc12
• InChI: InChI=1S/C21H22N2O8/c1-5-30-19(26)15-11(2)31-20(27)21(15)12-8-6-7-9-13(12)23(10-14(24)28-3)17(22)16(21)18(25)29-4/h6-9H,5,10,22H2,1-4H3/t21-/m0/s1
• InChIKey: OFKZTQZZDXAIHY-NRFANRHFSA-N
• XLogP: 0.65
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The IUPAC name of 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 29093705) is 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The canonical SMILES for 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is CCOC(=O)C1=C(C)OC(=O)[C@]12C(C(=O)OC)=C(N)N(CC(=O)OC)c1ccccc12.

What is the InChIKey of 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The InChIKey is OFKZTQZZDXAIHY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-5-30-19(26)15-11(2)31-20(27)21(15)12-8-6-7-9-13(12)23(10-14(24)28-3)17(22)16(21)18(25)29-4/h6-9H,5,10,22H2,1-4H3/t21-/m0/s1.

What are the key properties of 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 430.41 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 29093705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).