[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate

C26H30O6 — CID 11510445

IUPAC[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc1
InChIInChI=1S/C26H30O6/c1-17(2)6-5-7-18(3)14-23-26(16-24(28)32-23)15-21(12-13-22(26)27)31-25(29)19-8-10-20(30-4)11-9-19/h6,8-14,21,23H,5,7,15-16H2,1-4H3/b18-14+/t21-,23-,26+/m1/s1
InChIKeyWYHMFNLSIFTWFM-SNSGAYMUSA-N
MW438.52 g/mol
LogP4.74
Rot. Bonds7

About [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate

[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate (PubChem CID 11510445) has the molecular formula C26H30O6 and a molecular weight of 438.52 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] 4-methoxybenzoate.

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] 4-methoxybenzoate
PubChem CID11510445
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
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] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc1
InChIInChI=1S/C26H30O6/c1-17(2)6-5-7-18(3)14-23-26(16-24(28)32-23)15-21(12-13-22(26)27)31-25(29)19-8-10-20(30-4)11-9-19/h6,8-14,21,23H,5,7,15-16H2,1-4H3/b18-14+/t21-,23-,26+/m1/s1
InChIKeyWYHMFNLSIFTWFM-SNSGAYMUSA-N
XLogP4.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 4-methoxybenzoate?
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] 4-methoxybenzoate (CID 11510445) is [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate.
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] 4-methoxybenzoate?
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] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc1.
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] 4-methoxybenzoate?
The InChIKey is WYHMFNLSIFTWFM-SNSGAYMUSA-N. The full InChI is InChI=1S/C26H30O6/c1-17(2)6-5-7-18(3)14-23-26(16-24(28)32-23)15-21(12-13-22(26)27)31-25(29)19-8-10-20(30-4)11-9-19/h6,8-14,21,23H,5,7,15-16H2,1-4H3/b18-14+/t21-,23-,26+/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] 4-methoxybenzoate?
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 4-methoxybenzoate has a molecular weight of 438.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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] 4-methoxybenzoate is sourced from PubChem (CID 11510445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).