hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate

C30H27NO8 — CID 175048921

About hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate

hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate (PubChem CID 175048921) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate.

Molecular Properties

• Compound Name: hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate
• PubChem CID: 175048921
• Molecular Formula: C30H27NO8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.17
• IUPAC Name: hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate
• SMILES: C=C(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)OCCCCCC
• InChI: InChI=1S/C30H27NO8/c1-3-4-5-6-13-37-28(35)17(2)31-27(34)18-7-10-22-21(14-18)29(36)39-30(22)23-11-8-19(32)15-25(23)38-26-16-20(33)9-12-24(26)30/h7-12,14-16,32-33H,2-6,13H2,1H3,(H,31,34)
• InChIKey: BZNIWGDXBXBMQO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate?

The IUPAC name of hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate (CID 175048921) is hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate.

What is the SMILES notation for hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate?

The canonical SMILES for hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate is C=C(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)OCCCCCC.

What is the InChIKey of hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate?

The InChIKey is BZNIWGDXBXBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-3-4-5-6-13-37-28(35)17(2)31-27(34)18-7-10-22-21(14-18)29(36)39-30(22)23-11-8-19(32)15-25(23)38-26-16-20(33)9-12-24(26)30/h7-12,14-16,32-33H,2-6,13H2,1H3,(H,31,34).

What are the key properties of hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate?

hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate has a molecular weight of 529.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]prop-2-enoate is sourced from PubChem (CID 175048921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).