[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate

C24H37NO4 — CID 130438636

IUPAC[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate
SMILESCCCCN1C(=O)CC2(C[C@H](OC(C)=O)C=CC2O)[C@H]1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H37NO4/c1-6-7-13-25-21(14-18(4)10-8-9-17(2)3)24(16-23(25)28)15-20(29-19(5)26)11-12-22(24)27/h9,11-12,14,20-22,27H,6-8,10,13,15-16H2,1-5H3/b18-14+/t20-,21-,22?,24?/m1/s1
InChIKeyCTSOGMSHZOUDIQ-DEFNPRKVSA-N
MW403.56 g/mol
LogP4.32
Rot. Bonds8

About [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate

[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate (PubChem CID 130438636) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate
PubChem CID130438636
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate
SMILESCCCCN1C(=O)CC2(C[C@H](OC(C)=O)C=CC2O)[C@H]1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H37NO4/c1-6-7-13-25-21(14-18(4)10-8-9-17(2)3)24(16-23(25)28)15-20(29-19(5)26)11-12-22(24)27/h9,11-12,14,20-22,27H,6-8,10,13,15-16H2,1-5H3/b18-14+/t20-,21-,22?,24?/m1/s1
InChIKeyCTSOGMSHZOUDIQ-DEFNPRKVSA-N
XLogP4.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate?
The IUPAC name of [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate (CID 130438636) is [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate.
What is the SMILES notation for [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate?
The canonical SMILES for [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate is CCCCN1C(=O)CC2(C[C@H](OC(C)=O)C=CC2O)[C@H]1/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate?
The InChIKey is CTSOGMSHZOUDIQ-DEFNPRKVSA-N. The full InChI is InChI=1S/C24H37NO4/c1-6-7-13-25-21(14-18(4)10-8-9-17(2)3)24(16-23(25)28)15-20(29-19(5)26)11-12-22(24)27/h9,11-12,14,20-22,27H,6-8,10,13,15-16H2,1-5H3/b18-14+/t20-,21-,22?,24?/m1/s1.
What are the key properties of [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate?
[(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate has a molecular weight of 403.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-2-butyl-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-azaspiro[4.5]dec-7-en-9-yl] acetate is sourced from PubChem (CID 130438636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).