(2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione

C26H24BrClO6 — CID 73331628

About (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione

(2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione (PubChem CID 73331628) has the molecular formula C26H24BrClO6 and a molecular weight of 547.83 g/mol. Its IUPAC name is (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione.

Molecular Properties

• Compound Name: (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
• PubChem CID: 73331628
• Molecular Formula: C26H24BrClO6
• Molecular Weight: 547.83 g/mol
• Exact Mass: 546.04
• IUPAC Name: (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@@](CCBr)(c3ccccc3)O2)C(=O)C[C@H]1C
• InChI: InChI=1S/C26H24BrClO6/c1-14-11-17(29)16-13-25(9-10-27,15-7-5-4-6-8-15)34-24(16)26(14)23(30)20-18(31-2)12-19(32-3)21(28)22(20)33-26/h4-8,12,14H,9-11,13H2,1-3H3/t14-,25+,26-/m1/s1
• InChIKey: XRAJEIHWOSFQFE-DDHLINGLSA-N
• XLogP: 5.63
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?

The IUPAC name of (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione (CID 73331628) is (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione.

What is the SMILES notation for (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?

The canonical SMILES for (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@@](CCBr)(c3ccccc3)O2)C(=O)C[C@H]1C.

What is the InChIKey of (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?

The InChIKey is XRAJEIHWOSFQFE-DDHLINGLSA-N. The full InChI is InChI=1S/C26H24BrClO6/c1-14-11-17(29)16-13-25(9-10-27,15-7-5-4-6-8-15)34-24(16)26(14)23(30)20-18(31-2)12-19(32-3)21(28)22(20)33-26/h4-8,12,14H,9-11,13H2,1-3H3/t14-,25+,26-/m1/s1.

What are the key properties of (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?

(2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione has a molecular weight of 547.83 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione is sourced from PubChem (CID 73331628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).