4-[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]-3-methylbenzoic acid

C31H37NO6 — CID 76578153

About 4-[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]-3-methylbenzoic acid

4-[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]-3-methylbenzoic acid (PubChem CID 76578153) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is 4-[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]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[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]-3-methylbenzoic acid
• PubChem CID: 76578153
• Molecular Formula: C31H37NO6
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-[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]-3-methylbenzoic acid
• SMILES: CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2C)C3=O)CC1O
• InChI: InChI=1S/C31H37NO6/c1-18(2)8-6-9-19(3)10-7-13-31(5)27(34)16-23-26(33)15-22-24(28(23)38-31)17-32(29(22)35)25-12-11-21(30(36)37)14-20(25)4/h8,10-12,14-15,27,33-34H,6-7,9,13,16-17H2,1-5H3,(H,36,37)
• InChIKey: XTQVAPCKVOPKNF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.09
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 4-[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]-3-methylbenzoic acid?

The IUPAC name of 4-[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]-3-methylbenzoic acid (CID 76578153) is 4-[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]-3-methylbenzoic acid.

What is the SMILES notation for 4-[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]-3-methylbenzoic acid?

The canonical SMILES for 4-[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]-3-methylbenzoic acid is CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(c2ccc(C(=O)O)cc2C)C3=O)CC1O.

What is the InChIKey of 4-[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]-3-methylbenzoic acid?

The InChIKey is XTQVAPCKVOPKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6/c1-18(2)8-6-9-19(3)10-7-13-31(5)27(34)16-23-26(33)15-22-24(28(23)38-31)17-32(29(22)35)25-12-11-21(30(36)37)14-20(25)4/h8,10-12,14-15,27,33-34H,6-7,9,13,16-17H2,1-5H3,(H,36,37).

What are the key properties of 4-[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]-3-methylbenzoic acid?

4-[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]-3-methylbenzoic acid has a molecular weight of 519.64 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-3-methylbenzoic acid is sourced from PubChem (CID 76578153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).