3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

C27H17NO7 — CID 143295414

About 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 143295414) has the molecular formula C27H17NO7 and a molecular weight of 467.43 g/mol. Its IUPAC name is 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 143295414
• Molecular Formula: C27H17NO7
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.10
• IUPAC Name: 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: O=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(C(c4ccccc4)[N+](=O)[O-])c32)c2ccccc21
• InChI: InChI=1S/C27H17NO7/c29-16-10-11-21-22(13-16)34-23-14-17(30)12-19(25(28(32)33)15-6-2-1-3-7-15)24(23)27(21)20-9-5-4-8-18(20)26(31)35-27/h1-14,25,29-30H
• InChIKey: VARWOTWMNXDAOK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 143295414) is 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(C(c4ccccc4)[N+](=O)[O-])c32)c2ccccc21.

What is the InChIKey of 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is VARWOTWMNXDAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO7/c29-16-10-11-21-22(13-16)34-23-14-17(30)12-19(25(28(32)33)15-6-2-1-3-7-15)24(23)27(21)20-9-5-4-8-18(20)26(31)35-27/h1-14,25,29-30H.

What are the key properties of 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?

3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 467.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-dihydroxy-1'-[nitro(phenyl)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 143295414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).