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

C33H37NO4 — CID 75288046

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

2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (PubChem CID 75288046) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.

Molecular Properties

• Compound Name: 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
• PubChem CID: 75288046
• Molecular Formula: C33H37NO4
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.27
• IUPAC Name: 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
• SMILES: CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2cccc4ccccc24)C3=O)CC1O
• InChI: InChI=1S/C33H37NO4/c1-21(2)10-7-11-22(3)12-9-17-33(4)30(36)19-26-29(35)18-25-27(31(26)38-33)20-34(32(25)37)28-16-8-14-23-13-5-6-15-24(23)28/h5-6,8,10,12-16,18,30,35-36H,7,9,11,17,19-20H2,1-4H3
• InChIKey: CDMNNDQYIKWTKR-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one?

The IUPAC name of 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one (CID 75288046) is 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one.

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

The canonical SMILES for 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2cccc4ccccc24)C3=O)CC1O.

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

The InChIKey is CDMNNDQYIKWTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-21(2)10-7-11-22(3)12-9-17-33(4)30(36)19-26-29(35)18-25-27(31(26)38-33)20-34(32(25)37)28-16-8-14-23-13-5-6-15-24(23)28/h5-6,8,10,12-16,18,30,35-36H,7,9,11,17,19-20H2,1-4H3.

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

2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one has a molecular weight of 511.66 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 75288046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).