6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C30H29BrCl2N2O8 — CID 4163488

About 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 4163488) has the molecular formula C30H29BrCl2N2O8 and a molecular weight of 696.38 g/mol. Its IUPAC name is 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 4163488
• Molecular Formula: C30H29BrCl2N2O8
• Molecular Weight: 696.38 g/mol
• Exact Mass: 694.05
• IUPAC Name: 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3C3=COc4ccc(O)cc4C3)C2C1=O
• InChI: InChI=1S/C30H29BrCl2N2O8/c31-14-35-27(41)29(32)12-20-18(6-7-19-23(20)26(40)34(25(19)39)9-3-1-2-4-22(37)38)24(30(29,33)28(35)42)16-10-15-11-17(36)5-8-21(15)43-13-16/h5-6,8,11,13,19-20,23-24,36H,1-4,7,9-10,12,14H2,(H,37,38)
• InChIKey: JILBAWUCZPUEJW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.38
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 4163488) is 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3C3=COc4ccc(O)cc4C3)C2C1=O.

What is the InChIKey of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The InChIKey is JILBAWUCZPUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrCl2N2O8/c31-14-35-27(41)29(32)12-20-18(6-7-19-23(20)26(40)34(25(19)39)9-3-1-2-4-22(37)38)24(30(29,33)28(35)42)16-10-15-11-17(36)5-8-21(15)43-13-16/h5-6,8,11,13,19-20,23-24,36H,1-4,7,9-10,12,14H2,(H,37,38).

What are the key properties of 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 696.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(bromomethyl)-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 4163488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).