2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

C34H41N3O5 — CID 75288048

About 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one

2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (PubChem CID 75288048) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.

Molecular Properties

• Compound Name: 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
• PubChem CID: 75288048
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
• SMILES: CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2c(C)n(C)n(-c4ccccc4)c2=O)C3=O)CC1O
• InChI: InChI=1S/C34H41N3O5/c1-21(2)12-10-13-22(3)14-11-17-34(5)29(39)19-26-28(38)18-25-27(31(26)42-34)20-36(32(25)40)30-23(4)35(6)37(33(30)41)24-15-8-7-9-16-24/h7-9,12,14-16,18,29,38-39H,10-11,13,17,19-20H2,1-6H3
• InChIKey: FMCIMICGCZJEKX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 96.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?

The IUPAC name of 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (CID 75288048) is 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.

What is the SMILES notation for 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?

The canonical SMILES for 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2c(C)n(C)n(-c4ccccc4)c2=O)C3=O)CC1O.

What is the InChIKey of 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?

The InChIKey is FMCIMICGCZJEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-21(2)12-10-13-22(3)14-11-17-34(5)29(39)19-26-28(38)18-25-27(31(26)42-34)20-36(32(25)40)30-23(4)35(6)37(33(30)41)24-15-8-7-9-16-24/h7-9,12,14-16,18,29,38-39H,10-11,13,17,19-20H2,1-6H3.

What are the key properties of 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?

2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one has a molecular weight of 571.72 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 75288048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).