6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate

C29H30NO10P — CID 89241766

About 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate

6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate (PubChem CID 89241766) has the molecular formula C29H30NO10P and a molecular weight of 583.53 g/mol. Its IUPAC name is 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate.

Molecular Properties

• Compound Name: 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate
• PubChem CID: 89241766
• Molecular Formula: C29H30NO10P
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.16
• IUPAC Name: 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate
• SMILES: C=COP(=O)(O)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)C2=C(CC(O)C=C2)Oc2cc(O)ccc21
• InChI: InChI=1S/C29H30NO10P/c1-2-37-41(35,36)38-14-6-4-3-5-13-30-27(33)18-7-10-21-24(15-18)29(40-28(21)34)22-11-8-19(31)16-25(22)39-26-17-20(32)9-12-23(26)29/h2,7-12,15-16,20,31-32H,1,3-6,13-14,17H2,(H,30,33)(H,35,36)
• InChIKey: TZTFOFIPKSHDHM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate?

The IUPAC name of 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate (CID 89241766) is 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate.

What is the SMILES notation for 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate?

The canonical SMILES for 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate is C=COP(=O)(O)OCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)C2=C(CC(O)C=C2)Oc2cc(O)ccc21.

What is the InChIKey of 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate?

The InChIKey is TZTFOFIPKSHDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO10P/c1-2-37-41(35,36)38-14-6-4-3-5-13-30-27(33)18-7-10-21-24(15-18)29(40-28(21)34)22-11-8-19(31)16-25(22)39-26-17-20(32)9-12-23(26)29/h2,7-12,15-16,20,31-32H,1,3-6,13-14,17H2,(H,30,33)(H,35,36).

What are the key properties of 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate?

6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate has a molecular weight of 583.53 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-3,4-dihydroxanthene]-5-carbonyl)amino]hexyl ethenyl hydrogen phosphate is sourced from PubChem (CID 89241766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).