[(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate

C33H37NO6 — CID 118881729

About [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate

[(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate (PubChem CID 118881729) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
• PubChem CID: 118881729
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
• SMILES: CC(=O)O[C@H]1CC2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C(=O)C[C@H]1N(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H37NO6/c1-22(2)12-11-13-23(3)18-30-33(21-31(37)40-30)20-28(39-24(4)35)27(19-29(33)36)34(26-16-9-6-10-17-26)32(38)25-14-7-5-8-15-25/h5-10,12,14-18,27-28,30H,11,13,19-21H2,1-4H3/b23-18+/t27-,28+,30-,33?/m1/s1
• InChIKey: DXJPTUZKCQMFFH-LPLCQNCHSA-N
• XLogP: 5.99
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?

The IUPAC name of [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate (CID 118881729) is [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate.

What is the SMILES notation for [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?

The canonical SMILES for [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate is CC(=O)O[C@H]1CC2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C(=O)C[C@H]1N(C(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?

The InChIKey is DXJPTUZKCQMFFH-LPLCQNCHSA-N. The full InChI is InChI=1S/C33H37NO6/c1-22(2)12-11-13-23(3)18-30-33(21-31(37)40-30)20-28(39-24(4)35)27(19-29(33)36)34(26-16-9-6-10-17-26)32(38)25-14-7-5-8-15-25/h5-10,12,14-18,27-28,30H,11,13,19-21H2,1-4H3/b23-18+/t27-,28+,30-,33?/m1/s1.

What are the key properties of [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?

[(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate has a molecular weight of 543.66 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate is sourced from PubChem (CID 118881729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).