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

C29H31NO6 — CID 171489414

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

[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 171489414) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (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: [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 171489414
• Molecular Formula: C29H31NO6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (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)OC[C@@H]1CCCO1)[C@H]2c1cccc(O)c1
• InChI: InChI=1S/C29H31NO6/c1-17-26(29(33)36-16-21-9-6-12-35-21)27(18-7-5-8-20(31)13-18)28-23(30-17)14-19(15-24(28)32)22-10-3-4-11-25(22)34-2/h3-5,7-8,10-11,13,19,21,27,30-31H,6,9,12,14-16H2,1-2H3/t19-,21+,27-/m1/s1
• InChIKey: VAEYAQBYCBHPSA-WXJXEWBDSA-N
• XLogP: 4.48
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (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 [(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 171489414) is [(2S)-oxolan-2-yl]methyl (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 [(2S)-oxolan-2-yl]methyl (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 [(2S)-oxolan-2-yl]methyl (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)OC[C@@H]1CCCO1)[C@H]2c1cccc(O)c1.

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

The InChIKey is VAEYAQBYCBHPSA-WXJXEWBDSA-N. The full InChI is InChI=1S/C29H31NO6/c1-17-26(29(33)36-16-21-9-6-12-35-21)27(18-7-5-8-20(31)13-18)28-23(30-17)14-19(15-24(28)32)22-10-3-4-11-25(22)34-2/h3-5,7-8,10-11,13,19,21,27,30-31H,6,9,12,14-16H2,1-2H3/t19-,21+,27-/m1/s1.

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

[(2S)-oxolan-2-yl]methyl (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 489.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (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 171489414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).