(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C26H20ClNO8 — CID 135639963

About (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 135639963) has the molecular formula C26H20ClNO8 and a molecular weight of 509.90 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 135639963
• Molecular Formula: C26H20ClNO8
• Molecular Weight: 509.90 g/mol
• Exact Mass: 509.09
• IUPAC Name: (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(/C=N/c2ccc3oc(=O)ccc3c2)C(=O)C[C@H]1C
• InChI: InChI=1S/C26H20ClNO8/c1-12-8-16(29)15(11-28-14-5-6-17-13(9-14)4-7-20(30)35-17)24(31)26(12)25(32)21-18(33-2)10-19(34-3)22(27)23(21)36-26/h4-7,9-12,31H,8H2,1-3H3/b28-11+/t12-,26+/m1/s1
• InChIKey: KJASQSMEFMRWQV-SNCIDSHKSA-N
• XLogP: 4.60
• TPSA: 124.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.90
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 135639963) is (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(/C=N/c2ccc3oc(=O)ccc3c2)C(=O)C[C@H]1C.

What is the InChIKey of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is KJASQSMEFMRWQV-SNCIDSHKSA-N. The full InChI is InChI=1S/C26H20ClNO8/c1-12-8-16(29)15(11-28-14-5-6-17-13(9-14)4-7-20(30)35-17)24(31)26(12)25(32)21-18(33-2)10-19(34-3)22(27)23(21)36-26/h4-7,9-12,31H,8H2,1-3H3/b28-11+/t12-,26+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 509.90 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 135639963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).