dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate

C28H40O8 — CID 10413804

About dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate

dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate (PubChem CID 10413804) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate
• PubChem CID: 10413804
• Molecular Formula: C28H40O8
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.27
• IUPAC Name: dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate
• SMILES: CCCCC/C=C/C1CC(=O)C(C(=O)OC)(C(=O)OC)[C@@H]2CC(=O)[C@H](C/C=C\CCCC(=O)OC)C12
• InChI: InChI=1S/C28H40O8/c1-5-6-7-8-11-14-19-17-23(30)28(26(32)35-3,27(33)36-4)21-18-22(29)20(25(19)21)15-12-9-10-13-16-24(31)34-2/h9,11-12,14,19-21,25H,5-8,10,13,15-18H2,1-4H3/b12-9-,14-11+/t19?,20-,21+,25?/m0/s1
• InChIKey: MBJMBZYXTHOOFU-UFMNJZSDSA-N
• XLogP: 4.16
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate?

The IUPAC name of dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate (CID 10413804) is dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate.

What is the SMILES notation for dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate?

The canonical SMILES for dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate is CCCCC/C=C/C1CC(=O)C(C(=O)OC)(C(=O)OC)[C@@H]2CC(=O)[C@H](C/C=C\CCCC(=O)OC)C12.

What is the InChIKey of dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate?

The InChIKey is MBJMBZYXTHOOFU-UFMNJZSDSA-N. The full InChI is InChI=1S/C28H40O8/c1-5-6-7-8-11-14-19-17-23(30)28(26(32)35-3,27(33)36-4)21-18-22(29)20(25(19)21)15-12-9-10-13-16-24(31)34-2/h9,11-12,14,19-21,25H,5-8,10,13,15-18H2,1-4H3/b12-9-,14-11+/t19?,20-,21+,25?/m0/s1.

What are the key properties of dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate?

dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate has a molecular weight of 504.62 g/mol, XLogP of 4.16, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,3aR,7S)-7-[(E)-hept-1-enyl]-1-[(Z)-7-methoxy-7-oxohept-2-enyl]-2,5-dioxo-1,3,3a,6,7,7a-hexahydroindene-4,4-dicarboxylate is sourced from PubChem (CID 10413804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).