2-[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]-4-methylpentanoic acid

C29H41NO6 — CID 74007488

About 2-[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]-4-methylpentanoic acid

2-[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]-4-methylpentanoic acid (PubChem CID 74007488) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[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]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[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]-4-methylpentanoic acid
• PubChem CID: 74007488
• Molecular Formula: C29H41NO6
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.29
• IUPAC Name: 2-[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]-4-methylpentanoic acid
• SMILES: CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(C(CC(C)C)C(=O)O)C3=O)CC1O
• InChI: InChI=1S/C29H41NO6/c1-17(2)9-7-10-19(5)11-8-12-29(6)25(32)15-21-24(31)14-20-22(26(21)36-29)16-30(27(20)33)23(28(34)35)13-18(3)4/h9,11,14,18,23,25,31-32H,7-8,10,12-13,15-16H2,1-6H3,(H,34,35)
• InChIKey: SFWATHVUVKCXSG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.37
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 2-[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]-4-methylpentanoic acid?

The IUPAC name of 2-[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]-4-methylpentanoic acid (CID 74007488) is 2-[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]-4-methylpentanoic acid.

What is the SMILES notation for 2-[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]-4-methylpentanoic acid?

The canonical SMILES for 2-[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]-4-methylpentanoic acid is CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(C(CC(C)C)C(=O)O)C3=O)CC1O.

What is the InChIKey of 2-[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]-4-methylpentanoic acid?

The InChIKey is SFWATHVUVKCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-17(2)9-7-10-19(5)11-8-12-29(6)25(32)15-21-24(31)14-20-22(26(21)36-29)16-30(27(20)33)23(28(34)35)13-18(3)4/h9,11,14,18,23,25,31-32H,7-8,10,12-13,15-16H2,1-6H3,(H,34,35).

What are the key properties of 2-[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]-4-methylpentanoic acid?

2-[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]-4-methylpentanoic acid has a molecular weight of 499.65 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-4-methylpentanoic acid is sourced from PubChem (CID 74007488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).