(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H39NO6 — CID 171489317

About (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 171489317) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 171489317
• Molecular Formula: C33H39NO6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.28
• IUPAC Name: (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CC(C)(C)OC(C)(C)C1)[C@H]2c1cccc(O)c1
• InChI: InChI=1S/C33H39NO6/c1-19-28(31(37)39-23-17-32(2,3)40-33(4,5)18-23)29(20-10-9-11-22(35)14-20)30-25(34-19)15-21(16-26(30)36)24-12-7-8-13-27(24)38-6/h7-14,21,23,29,34-35H,15-18H2,1-6H3/t21-,29-/m1/s1
• InChIKey: ANNPNHAWDRMZPW-ONOMSOESSA-N
• XLogP: 6.04
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 171489317) is (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CC(C)(C)OC(C)(C)C1)[C@H]2c1cccc(O)c1.

What is the InChIKey of (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is ANNPNHAWDRMZPW-ONOMSOESSA-N. The full InChI is InChI=1S/C33H39NO6/c1-19-28(31(37)39-23-17-32(2,3)40-33(4,5)18-23)29(20-10-9-11-22(35)14-20)30-25(34-19)15-21(16-26(30)36)24-12-7-8-13-27(24)38-6/h7-14,21,23,29,34-35H,15-18H2,1-6H3/t21-,29-/m1/s1.

What are the key properties of (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 171489317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).