(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C28H28ClNO9 — CID 125427870

About (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125427870) has the molecular formula C28H28ClNO9 and a molecular weight of 557.98 g/mol. Its IUPAC name is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 125427870
• Molecular Formula: C28H28ClNO9
• Molecular Weight: 557.98 g/mol
• Exact Mass: 557.15
• IUPAC Name: (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O
• InChI: InChI=1S/C28H28ClNO9/c1-12-7-15-21(14(10-20(31)30-15)13-8-18(36-4)24(38-6)19(9-13)37-5)26(32)28(12)27(33)22-16(34-2)11-17(35-3)23(29)25(22)39-28/h8-9,11-12,14H,7,10H2,1-6H3,(H,30,31)/t12-,14-,28+/m1/s1
• InChIKey: LKWCHDJLOHFDCL-YRQPMEPRSA-N
• XLogP: 3.86
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.98
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The IUPAC name of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125427870) is (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

What is the SMILES notation for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The canonical SMILES for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O.

What is the InChIKey of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The InChIKey is LKWCHDJLOHFDCL-YRQPMEPRSA-N. The full InChI is InChI=1S/C28H28ClNO9/c1-12-7-15-21(14(10-20(31)30-15)13-8-18(36-4)24(38-6)19(9-13)37-5)26(32)28(12)27(33)22-16(34-2)11-17(35-3)23(29)25(22)39-28/h8-9,11-12,14H,7,10H2,1-6H3,(H,30,31)/t12-,14-,28+/m1/s1.

What are the key properties of (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 557.98 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125427870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).