2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H22BrNO6 — CID 3435735

About 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3435735) has the molecular formula C28H22BrNO6 and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3435735
• Molecular Formula: C28H22BrNO6
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.06
• IUPAC Name: 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1ccc(CO)o1)C1=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C1C2
• InChI: InChI=1S/C28H22BrNO6/c29-20-11-21(32)24-19(26(20)33)10-18-16(25(24)22-9-6-15(13-31)36-22)7-8-17-23(18)28(35)30(27(17)34)12-14-4-2-1-3-5-14/h1-7,9,11,17-18,23,25,31H,8,10,12-13H2
• InChIKey: SYBOTBYVRNQTSW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3435735) is 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1C(c1ccc(CO)o1)C1=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C1C2.

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

The InChIKey is SYBOTBYVRNQTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO6/c29-20-11-21(32)24-19(26(20)33)10-18-16(25(24)22-9-6-15(13-31)36-22)7-8-17-23(18)28(35)30(27(17)34)12-14-4-2-1-3-5-14/h1-7,9,11,17-18,23,25,31H,8,10,12-13H2.

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

2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 548.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3435735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).