6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H34N2O5 — CID 3494538

About 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3494538) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-(2-hydroxy-3-prop-2-enylphenyl)-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: 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3494538
• Molecular Formula: C29H34N2O5
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25
• IUPAC Name: 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(CCC)C(=O)C4C3CC3C(=O)N(CCC)C(=O)C32)c1O
• InChI: InChI=1S/C29H34N2O5/c1-4-8-16-9-7-10-18(25(16)32)22-17-11-12-19-23(28(35)30(13-5-2)26(19)33)20(17)15-21-24(22)29(36)31(14-6-3)27(21)34/h4,7,9-11,19-24,32H,1,5-6,8,12-15H2,2-3H3
• InChIKey: ACEKGUYVRCMUTA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-(2-hydroxy-3-prop-2-enylphenyl)-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 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3494538) is 6-(2-hydroxy-3-prop-2-enylphenyl)-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 6-(2-hydroxy-3-prop-2-enylphenyl)-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 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc(C2C3=CCC4C(=O)N(CCC)C(=O)C4C3CC3C(=O)N(CCC)C(=O)C32)c1O.

What is the InChIKey of 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ACEKGUYVRCMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-4-8-16-9-7-10-18(25(16)32)22-17-11-12-19-23(28(35)30(13-5-2)26(19)33)20(17)15-21-24(22)29(36)31(14-6-3)27(21)34/h4,7,9-11,19-24,32H,1,5-6,8,12-15H2,2-3H3.

What are the key properties of 6-(2-hydroxy-3-prop-2-enylphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(2-hydroxy-3-prop-2-enylphenyl)-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 490.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-3-prop-2-enylphenyl)-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 3494538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).