6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H27NO6 — CID 3293389

About 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3293389) has the molecular formula C33H27NO6 and a molecular weight of 533.58 g/mol. Its IUPAC name is 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3293389
• Molecular Formula: C33H27NO6
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.18
• IUPAC Name: 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1NC(=O)C2C1CC=C1C2CC2C(=O)C(c3ccccc3)=CC(=O)C2(c2ccccc2)C1c1ccc(CO)o1
• InChI: InChI=1S/C33H27NO6/c35-17-20-11-14-26(40-20)29-21-12-13-22-28(32(39)34-31(22)38)24(21)15-25-30(37)23(18-7-3-1-4-8-18)16-27(36)33(25,29)19-9-5-2-6-10-19/h1-12,14,16,22,24-25,28-29,35H,13,15,17H2,(H,34,38,39)
• InChIKey: XFASDWAZSOCLFQ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3293389) is 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1NC(=O)C2C1CC=C1C2CC2C(=O)C(c3ccccc3)=CC(=O)C2(c2ccccc2)C1c1ccc(CO)o1.

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

The InChIKey is XFASDWAZSOCLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO6/c35-17-20-11-14-26(40-20)29-21-12-13-22-28(32(39)34-31(22)38)24(21)15-25-30(37)23(18-7-3-1-4-8-18)16-27(36)33(25,29)19-9-5-2-6-10-19/h1-12,14,16,22,24-25,28-29,35H,13,15,17H2,(H,34,38,39).

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

6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 533.58 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(hydroxymethyl)furan-2-yl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3293389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).