(2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C24H24ClNO7 — CID 127253251

About (2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253251) has the molecular formula C24H24ClNO7 and a molecular weight of 473.91 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 127253251
• Molecular Formula: C24H24ClNO7
• Molecular Weight: 473.91 g/mol
• Exact Mass: 473.12
• IUPAC Name: (2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-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(NCC(O)c3ccc(O)cc3)C[C@H]1C)C2=O
• InChI: InChI=1S/C24H24ClNO7/c1-12-8-14(26-11-16(28)13-4-6-15(27)7-5-13)9-19(29)24(12)23(30)20-17(31-2)10-18(32-3)21(25)22(20)33-24/h4-7,9-10,12,16,26-28H,8,11H2,1-3H3/t12-,16?,24+/m1/s1
• InChIKey: NFHLZSGKBNUJNJ-SDKZJWAPSA-N
• XLogP: 3.19
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.91
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253251) is (2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-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(NCC(O)c3ccc(O)cc3)C[C@H]1C)C2=O.

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

The InChIKey is NFHLZSGKBNUJNJ-SDKZJWAPSA-N. The full InChI is InChI=1S/C24H24ClNO7/c1-12-8-14(26-11-16(28)13-4-6-15(27)7-5-13)9-19(29)24(12)23(30)20-17(31-2)10-18(32-3)21(25)22(20)33-24/h4-7,9-10,12,16,26-28H,8,11H2,1-3H3/t12-,16?,24+/m1/s1.

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

(2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 473.91 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).