(2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C24H22Cl3NO6S — CID 127253596

About (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253596) has the molecular formula C24H22Cl3NO6S and a molecular weight of 558.87 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 127253596
• Molecular Formula: C24H22Cl3NO6S
• Molecular Weight: 558.87 g/mol
• Exact Mass: 557.02
• IUPAC Name: (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(SCCO)c(Cl)c3Cl)C[C@H]1C)C2=O
• InChI: InChI=1S/C24H22Cl3NO6S/c1-11-8-12(28-13-4-5-16(35-7-6-29)21(27)19(13)25)9-17(30)24(11)23(31)18-14(32-2)10-15(33-3)20(26)22(18)34-24/h4-5,9-11,28-29H,6-8H2,1-3H3/t11-,24+/m1/s1
• InChIKey: ALEPURMGNZPNNS-JNDILOIQSA-N
• XLogP: 5.67
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.87
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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 (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253596) is (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(SCCO)c(Cl)c3Cl)C[C@H]1C)C2=O.

What is the InChIKey of (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is ALEPURMGNZPNNS-JNDILOIQSA-N. The full InChI is InChI=1S/C24H22Cl3NO6S/c1-11-8-12(28-13-4-5-16(35-7-6-29)21(27)19(13)25)9-17(30)24(11)23(31)18-14(32-2)10-15(33-3)20(26)22(18)34-24/h4-5,9-11,28-29H,6-8H2,1-3H3/t11-,24+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 558.87 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).