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

C23H20BrNO6 — CID 4574158

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

9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4574158) has the molecular formula C23H20BrNO6 and a molecular weight of 486.32 g/mol. Its IUPAC name is 9-bromo-2-ethyl-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: 9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4574158
• Molecular Formula: C23H20BrNO6
• Molecular Weight: 486.32 g/mol
• Exact Mass: 485.05
• IUPAC Name: 9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(c4ccc(CO)o4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C23H20BrNO6/c1-2-25-22(29)12-5-4-11-13(18(12)23(25)30)7-14-19(16(27)8-15(24)21(14)28)20(11)17-6-3-10(9-26)31-17/h3-4,6,8,12-13,18,20,26H,2,5,7,9H2,1H3
• InChIKey: KZAOENMYJAZELW-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.32
LogP ≤ 5	2.55
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 9-bromo-2-ethyl-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 9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4574158) is 9-bromo-2-ethyl-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 9-bromo-2-ethyl-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 9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)C2CC=C3C(c4ccc(CO)o4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

What is the InChIKey of 9-bromo-2-ethyl-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 KZAOENMYJAZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO6/c1-2-25-22(29)12-5-4-11-13(18(12)23(25)30)7-14-19(16(27)8-15(24)21(14)28)20(11)17-6-3-10(9-26)31-17/h3-4,6,8,12-13,18,20,26H,2,5,7,9H2,1H3.

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

9-bromo-2-ethyl-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 486.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-ethyl-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 4574158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).