[(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate

C109H140N2O19 — CID 162246377

About [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate

[(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate (PubChem CID 162246377) has the molecular formula C109H140N2O19 and a molecular weight of 1782.31 g/mol. Its IUPAC name is [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
• PubChem CID: 162246377
• Molecular Formula: C109H140N2O19
• Molecular Weight: 1782.31 g/mol
• Exact Mass: 1781.01
• IUPAC Name: [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
• SMILES: C=C1CC2(C[C@H](OC(C)=O)CCC2=C)[C@@H](/C=C(\C)CCC=C(C)C)O1.C=C1CC[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2CC(C)CCCC(C)C.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.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/2C33H37NO6.C22H32O3.C21H34O4/c2*1-22(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;1-15(2)8-7-9-16(3)12-21-22(13-18(5)24-21)14-20(25-19(6)23)11-10-17(22)4;1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h2*5-10,12,14-18,27-28,30H,11,13,19-21H2,1-4H3;8,12,20-21H,4-5,7,9-11,13-14H2,1-3,6H3;14-15,18-19H,4,6-13H2,1-3,5H3/b2*23-18+;16-12+;/t27-,28+,30-,33?;27-,28-,30+,33?;20-,21-,22?;15?,18-,19-,21?/m1011/s1
• InChIKey: ZXJSHBLVJUVDMT-RPXSJUGBSA-N
• XLogP: 22.43
• TPSA: 268.09 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.31
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?

The IUPAC name of [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate (CID 162246377) is [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate.

What is the SMILES notation for [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?

The canonical SMILES for [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate is C=C1CC2(C[C@H](OC(C)=O)CCC2=C)[C@@H](/C=C(\C)CCC=C(C)C)O1.C=C1CC[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2CC(C)CCCC(C)C.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.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,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?

The InChIKey is ZXJSHBLVJUVDMT-RPXSJUGBSA-N. The full InChI is InChI=1S/2C33H37NO6.C22H32O3.C21H34O4/c2*1-22(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;1-15(2)8-7-9-16(3)12-21-22(13-18(5)24-21)14-20(25-19(6)23)11-10-17(22)4;1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h2*5-10,12,14-18,27-28,30H,11,13,19-21H2,1-4H3;8,12,20-21H,4-5,7,9-11,13-14H2,1-3,6H3;14-15,18-19H,4,6-13H2,1-3,5H3/b2*23-18+;16-12+;/t27-,28+,30-,33?;27-,28-,30+,33?;20-,21-,22?;15?,18-,19-,21?/m1011/s1.

What are the key properties of [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?

[(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate has a molecular weight of 1782.31 g/mol, XLogP of 22.43, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S,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;[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]decan-9-yl] acetate;[(1R,9R)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate is sourced from PubChem (CID 162246377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).