2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid

C40H31NO9 — CID 3313598

About 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid

2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 3313598) has the molecular formula C40H31NO9 and a molecular weight of 669.69 g/mol. Its IUPAC name is 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 3313598
• Molecular Formula: C40H31NO9
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.20
• IUPAC Name: 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4ccc(CO)o4)C3C2=O)cc1O
• InChI: InChI=1S/C40H31NO9/c42-20-24-12-16-32(50-24)35-25-14-15-27-34(38(47)41(37(27)46)23-11-13-26(39(48)49)31(43)17-23)29(25)18-30-36(45)28(21-7-3-1-4-8-21)19-33(44)40(30,35)22-9-5-2-6-10-22/h1-14,16-17,19,27,29-30,34-35,42-43H,15,18,20H2,(H,48,49)
• InChIKey: WFNKZUFOVUGHGX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 3313598) is 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4ccc(CO)o4)C3C2=O)cc1O.

What is the InChIKey of 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is WFNKZUFOVUGHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31NO9/c42-20-24-12-16-32(50-24)35-25-14-15-27-34(38(47)41(37(27)46)23-11-13-26(39(48)49)31(43)17-23)29(25)18-30-36(45)28(21-7-3-1-4-8-21)19-33(44)40(30,35)22-9-5-2-6-10-22/h1-14,16-17,19,27,29-30,34-35,42-43H,15,18,20H2,(H,48,49).

What are the key properties of 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 669.69 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 3313598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).