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

C26H30O5 — CID 11668995

IUPAC[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-methylbenzoate
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1C)C=CC2=O
InChIInChI=1S/C26H30O5/c1-17(2)8-7-9-18(3)14-23-26(16-24(28)31-23)15-20(12-13-22(26)27)30-25(29)21-11-6-5-10-19(21)4/h5-6,8,10-14,20,23H,7,9,15-16H2,1-4H3/b18-14+/t20-,23-,26+/m1/s1
InChIKeyONWHQBLAZPYDEQ-AFCRLYCHSA-N
MW422.52 g/mol
LogP5.04
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] 2-methylbenzoate

[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-methylbenzoate (PubChem CID 11668995) has the molecular formula C26H30O5 and a molecular weight of 422.52 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] 2-methylbenzoate.

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] 2-methylbenzoate
PubChem CID11668995
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
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] 2-methylbenzoate
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1C)C=CC2=O
InChIInChI=1S/C26H30O5/c1-17(2)8-7-9-18(3)14-23-26(16-24(28)31-23)15-20(12-13-22(26)27)30-25(29)21-11-6-5-10-19(21)4/h5-6,8,10-14,20,23H,7,9,15-16H2,1-4H3/b18-14+/t20-,23-,26+/m1/s1
InChIKeyONWHQBLAZPYDEQ-AFCRLYCHSA-N
XLogP5.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.04
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] 2-methylbenzoate?
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] 2-methylbenzoate (CID 11668995) is [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-methylbenzoate.
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] 2-methylbenzoate?
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] 2-methylbenzoate is CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1C)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] 2-methylbenzoate?
The InChIKey is ONWHQBLAZPYDEQ-AFCRLYCHSA-N. The full InChI is InChI=1S/C26H30O5/c1-17(2)8-7-9-18(3)14-23-26(16-24(28)31-23)15-20(12-13-22(26)27)30-25(29)21-11-6-5-10-19(21)4/h5-6,8,10-14,20,23H,7,9,15-16H2,1-4H3/b18-14+/t20-,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] 2-methylbenzoate?
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-methylbenzoate has a molecular weight of 422.52 g/mol, XLogP of 5.04, 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] 2-methylbenzoate is sourced from PubChem (CID 11668995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).