(3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C27H30Br2N2O6 — CID 6638888

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638888) has the molecular formula C27H30Br2N2O6 and a molecular weight of 638.35 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638888
• Molecular Formula: C27H30Br2N2O6
• Molecular Weight: 638.35 g/mol
• Exact Mass: 636.05
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]3c2cc(OC)c(O)c(Br)c2Br)C1=O
• InChI: InChI=1S/C27H30Br2N2O6/c1-4-8-30-24(33)13-7-6-12-14(19(13)26(30)35)10-16-20(27(36)31(9-5-2)25(16)34)18(12)15-11-17(37-3)23(32)22(29)21(15)28/h6,11,13-14,16,18-20,32H,4-5,7-10H2,1-3H3/t13-,14+,16+,18+,19-,20+/m0/s1
• InChIKey: QEMCCEWCJCJONH-DFNWWWCKSA-N
• XLogP: 4.38
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.35
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638888) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CCC)C(=O)[C@H]2[C@H]3c2cc(OC)c(O)c(Br)c2Br)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QEMCCEWCJCJONH-DFNWWWCKSA-N. The full InChI is InChI=1S/C27H30Br2N2O6/c1-4-8-30-24(33)13-7-6-12-14(19(13)26(30)35)10-16-20(27(36)31(9-5-2)25(16)34)18(12)15-11-17(37-3)23(32)22(29)21(15)28/h6,11,13-14,16,18-20,32H,4-5,7-10H2,1-3H3/t13-,14+,16+,18+,19-,20+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 638.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).