[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate

C25H28O5 — CID 11661464

IUPAC[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1)C=CC2=O
InChIInChI=1S/C25H28O5/c1-17(2)8-7-9-18(3)14-22-25(16-23(27)30-22)15-20(12-13-21(25)26)29-24(28)19-10-5-4-6-11-19/h4-6,8,10-14,20,22H,7,9,15-16H2,1-3H3/b18-14+/t20-,22-,25+/m1/s1
InChIKeyDSAVHUDOHSNVEB-SIBILXBISA-N
MW408.49 g/mol
LogP4.74
Rot. Bonds6

About [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate

[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate (PubChem CID 11661464) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate
PubChem CID11661464
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1)C=CC2=O
InChIInChI=1S/C25H28O5/c1-17(2)8-7-9-18(3)14-22-25(16-23(27)30-22)15-20(12-13-21(25)26)29-24(28)19-10-5-4-6-11-19/h4-6,8,10-14,20,22H,7,9,15-16H2,1-3H3/b18-14+/t20-,22-,25+/m1/s1
InChIKeyDSAVHUDOHSNVEB-SIBILXBISA-N
XLogP4.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate?
The IUPAC name of [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate (CID 11661464) is [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate.
What is the SMILES notation for [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate?
The canonical SMILES for [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate is CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1)C=CC2=O.
What is the InChIKey of [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate?
The InChIKey is DSAVHUDOHSNVEB-SIBILXBISA-N. The full InChI is InChI=1S/C25H28O5/c1-17(2)8-7-9-18(3)14-22-25(16-23(27)30-22)15-20(12-13-21(25)26)29-24(28)19-10-5-4-6-11-19/h4-6,8,10-14,20,22H,7,9,15-16H2,1-3H3/b18-14+/t20-,22-,25+/m1/s1.
What are the key properties of [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate?
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate has a molecular weight of 408.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] benzoate is sourced from PubChem (CID 11661464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).