3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C26H31NO8 — CID 28701079

About 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 28701079) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 28701079
• Molecular Formula: C26H31NO8
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.20
• IUPAC Name: 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1
• InChI: InChI=1S/C26H31NO8/c1-7-33-19-12-16(9-10-18(19)35-15(5)28)22-21(26(31)34-8-2)14(4)27-17-11-13(3)20(25(30)32-6)24(29)23(17)22/h9-10,12-13,20,22,27H,7-8,11H2,1-6H3/t13-,20+,22+/m0/s1
• InChIKey: CJRAROXHSWAHEL-VYALMSHHSA-N
• XLogP: 3.19
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 28701079) is 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1.

What is the InChIKey of 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is CJRAROXHSWAHEL-VYALMSHHSA-N. The full InChI is InChI=1S/C26H31NO8/c1-7-33-19-12-16(9-10-18(19)35-15(5)28)22-21(26(31)34-8-2)14(4)27-17-11-13(3)20(25(30)32-6)24(29)23(17)22/h9-10,12-13,20,22,27H,7-8,11H2,1-6H3/t13-,20+,22+/m0/s1.

What are the key properties of 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 485.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 28701079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).