3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

C25H23NO8 — CID 5091411

About 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid

3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (PubChem CID 5091411) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
• PubChem CID: 5091411
• Molecular Formula: C25H23NO8
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.14
• IUPAC Name: 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
• SMILES: CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCC(=O)O)C(=O)C43)C2c2ccc(CO)o2)C1=O
• InChI: InChI=1S/C25H23NO8/c1-11-8-17(28)21-16(23(11)31)9-15-13(22(21)18-5-2-12(10-27)34-18)3-4-14-20(15)25(33)26(24(14)32)7-6-19(29)30/h2-3,5,8,14-15,20,22,27H,4,6-7,9-10H2,1H3,(H,29,30)
• InChIKey: BWHGHNWWGBKUHV-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid (CID 5091411) is 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(CCC(=O)O)C(=O)C43)C2c2ccc(CO)o2)C1=O.

What is the InChIKey of 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

The InChIKey is BWHGHNWWGBKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO8/c1-11-8-17(28)21-16(23(11)31)9-15-13(22(21)18-5-2-12(10-27)34-18)3-4-14-20(15)25(33)26(24(14)32)7-6-19(29)30/h2-3,5,8,14-15,20,22,27H,4,6-7,9-10H2,1H3,(H,29,30).

What are the key properties of 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid?

3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid has a molecular weight of 465.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 5091411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).