3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid

C30H35NO6 — CID 74080232

About 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid

3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid (PubChem CID 74080232) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
• PubChem CID: 74080232
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
• SMILES: CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2cccc(C(=O)O)c2)C3=O)CC1O
• InChI: InChI=1S/C30H35NO6/c1-18(2)8-5-9-19(3)10-7-13-30(4)26(33)16-23-25(32)15-22-24(27(23)37-30)17-31(28(22)34)21-12-6-11-20(14-21)29(35)36/h6,8,10-12,14-15,26,32-33H,5,7,9,13,16-17H2,1-4H3,(H,35,36)
• InChIKey: SHTHVKZZSILMMP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid?

The IUPAC name of 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid (CID 74080232) is 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid.

What is the SMILES notation for 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid?

The canonical SMILES for 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid is CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2cccc(C(=O)O)c2)C3=O)CC1O.

What is the InChIKey of 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid?

The InChIKey is SHTHVKZZSILMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-18(2)8-5-9-19(3)10-7-13-30(4)26(33)16-23-25(32)15-22-24(27(23)37-30)17-31(28(22)34)21-12-6-11-20(14-21)29(35)36/h6,8,10-12,14-15,26,32-33H,5,7,9,13,16-17H2,1-4H3,(H,35,36).

What are the key properties of 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid?

3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid has a molecular weight of 505.61 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid is sourced from PubChem (CID 74080232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).