2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid

C29H39NO8 — CID 78151406

About 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid

2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid (PubChem CID 78151406) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid.

Molecular Properties

• Compound Name: 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid
• PubChem CID: 78151406
• Molecular Formula: C29H39NO8
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid
• SMILES: CC=CC=CC=CC(=O)OC1C(OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12
• InChI: InChI=1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)
• InChIKey: FXPWZCUQBSEHTH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid?

The IUPAC name of 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid (CID 78151406) is 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid.

What is the SMILES notation for 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid?

The canonical SMILES for 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid is CC=CC=CC=CC(=O)OC1C(OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12.

What is the InChIKey of 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid?

The InChIKey is FXPWZCUQBSEHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36).

What are the key properties of 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid?

2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid has a molecular weight of 529.63 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 78151406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).