methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate

C31H26ClNO7 — CID 118254160

About methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate

methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate (PubChem CID 118254160) has the molecular formula C31H26ClNO7 and a molecular weight of 560.00 g/mol. Its IUPAC name is methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate
• PubChem CID: 118254160
• Molecular Formula: C31H26ClNO7
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.14
• IUPAC Name: methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate
• SMILES: COC(=O)C1=C[C@H](c2ccc3ccccc3c2)C2=C(C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)N1
• InChI: InChI=1S/C31H26ClNO7/c1-15-11-20-24(28(34)31(15)29(35)25-22(37-2)14-23(38-3)26(32)27(25)40-31)19(13-21(33-20)30(36)39-4)18-10-9-16-7-5-6-8-17(16)12-18/h5-10,12-15,19,33H,11H2,1-4H3/t15-,19-,31+/m1/s1
• InChIKey: YXXQXRLPQMVGNH-GDGOIWHQSA-N
• XLogP: 5.13
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate?

The IUPAC name of methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate (CID 118254160) is methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate.

What is the SMILES notation for methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate?

The canonical SMILES for methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate is COC(=O)C1=C[C@H](c2ccc3ccccc3c2)C2=C(C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)N1.

What is the InChIKey of methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate?

The InChIKey is YXXQXRLPQMVGNH-GDGOIWHQSA-N. The full InChI is InChI=1S/C31H26ClNO7/c1-15-11-20-24(28(34)31(15)29(35)25-22(37-2)14-23(38-3)26(32)27(25)40-31)19(13-21(33-20)30(36)39-4)18-10-9-16-7-5-6-8-17(16)12-18/h5-10,12-15,19,33H,11H2,1-4H3/t15-,19-,31+/m1/s1.

What are the key properties of methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate?

methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate has a molecular weight of 560.00 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate is sourced from PubChem (CID 118254160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).