3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C30H27NO9 — CID 131952964

About 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 131952964) has the molecular formula C30H27NO9 and a molecular weight of 545.54 g/mol. Its IUPAC name is 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• PubChem CID: 131952964
• Molecular Formula: C30H27NO9
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• SMILES: C#CCOCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C30H27NO9/c1-2-10-36-12-14-38-15-13-37-11-9-31-28(34)19-3-6-23-22(16-19)29(35)40-30(23)24-7-4-20(32)17-26(24)39-27-18-21(33)5-8-25(27)30/h1,3-8,16-18,32-33H,9-15H2,(H,31,34)
• InChIKey: GRFURLCCGGOOIC-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The IUPAC name of 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 131952964) is 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

What is the SMILES notation for 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The canonical SMILES for 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is C#CCOCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The InChIKey is GRFURLCCGGOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO9/c1-2-10-36-12-14-38-15-13-37-11-9-31-28(34)19-3-6-23-22(16-19)29(35)40-30(23)24-7-4-20(32)17-26(24)39-27-18-21(33)5-8-25(27)30/h1,3-8,16-18,32-33H,9-15H2,(H,31,34).

What are the key properties of 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 131952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).