6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid

C27H26BrNO8 — CID 6663072

About 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 6663072) has the molecular formula C27H26BrNO8 and a molecular weight of 572.41 g/mol. Its IUPAC name is 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6663072
• Molecular Formula: C27H26BrNO8
• Molecular Weight: 572.41 g/mol
• Exact Mass: 571.08
• IUPAC Name: 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(CO)o4)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C27H26BrNO8/c28-18-11-19(31)23-17(25(18)34)10-16-14(24(23)20-8-5-13(12-30)37-20)6-7-15-22(16)27(36)29(26(15)35)9-3-1-2-4-21(32)33/h5-6,8,11,15-16,22,24,30H,1-4,7,9-10,12H2,(H,32,33)/t15-,16+,22-,24+/m0/s1
• InChIKey: IVPOKXXNBZJSDU-WMHBSFBOSA-N
• XLogP: 3.18
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.41
LogP ≤ 5	3.18
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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 6663072) is 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

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

The canonical SMILES for 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(CO)o4)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

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

The InChIKey is IVPOKXXNBZJSDU-WMHBSFBOSA-N. The full InChI is InChI=1S/C27H26BrNO8/c28-18-11-19(31)23-17(25(18)34)10-16-14(24(23)20-8-5-13(12-30)37-20)6-7-15-22(16)27(36)29(26(15)35)9-3-1-2-4-21(32)33/h5-6,8,11,15-16,22,24,30H,1-4,7,9-10,12H2,(H,32,33)/t15-,16+,22-,24+/m0/s1.

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

6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 572.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6663072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).