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

C29H44O5 — CID 11670049

IUPAC[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C29H44O5/c1-5-6-7-8-9-10-11-12-16-27(31)33-24-17-18-25(30)29(20-24)21-28(32)34-26(29)19-23(4)15-13-14-22(2)3/h14,17-19,24,26H,5-13,15-16,20-21H2,1-4H3/b23-19+/t24-,26-,29+/m1/s1
InChIKeyWLIMDBASLHLPFL-AEXLCDENSA-N
MW472.67 g/mol
LogP6.95
Rot. Bonds14

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

[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] undecanoate (PubChem CID 11670049) has the molecular formula C29H44O5 and a molecular weight of 472.67 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] undecanoate.

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] undecanoate
PubChem CID11670049
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
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] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C29H44O5/c1-5-6-7-8-9-10-11-12-16-27(31)33-24-17-18-25(30)29(20-24)21-28(32)34-26(29)19-23(4)15-13-14-22(2)3/h14,17-19,24,26H,5-13,15-16,20-21H2,1-4H3/b23-19+/t24-,26-,29+/m1/s1
InChIKeyWLIMDBASLHLPFL-AEXLCDENSA-N
XLogP6.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] undecanoate?
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] undecanoate (CID 11670049) is [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] undecanoate.
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] undecanoate?
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] undecanoate is CCCCCCCCCCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1.
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] undecanoate?
The InChIKey is WLIMDBASLHLPFL-AEXLCDENSA-N. The full InChI is InChI=1S/C29H44O5/c1-5-6-7-8-9-10-11-12-16-27(31)33-24-17-18-25(30)29(20-24)21-28(32)34-26(29)19-23(4)15-13-14-22(2)3/h14,17-19,24,26H,5-13,15-16,20-21H2,1-4H3/b23-19+/t24-,26-,29+/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] undecanoate?
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] undecanoate has a molecular weight of 472.67 g/mol, XLogP of 6.95, 14 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] undecanoate is sourced from PubChem (CID 11670049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).