[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate

C21H30O4 — CID 118881745

IUPAC[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
SMILESC=C1CC[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h7,11,18-19H,4,6,8-10,12-13H2,1-3,5H3/b15-11+/t18-,19-,21?/m1/s1
InChIKeyXUVAMOFMFZGGAA-CUYTYMCOSA-N
MW346.47 g/mol
LogP4.65
Rot. Bonds5

About [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate

[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate (PubChem CID 118881745) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
PubChem CID118881745
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
SMILESC=C1CC[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h7,11,18-19H,4,6,8-10,12-13H2,1-3,5H3/b15-11+/t18-,19-,21?/m1/s1
InChIKeyXUVAMOFMFZGGAA-CUYTYMCOSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
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,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The IUPAC name of [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate (CID 118881745) is [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate.
What is the SMILES notation for [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The canonical SMILES for [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate is C=C1CC[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The InChIKey is XUVAMOFMFZGGAA-CUYTYMCOSA-N. The full InChI is InChI=1S/C21H30O4/c1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h7,11,18-19H,4,6,8-10,12-13H2,1-3,5H3/b15-11+/t18-,19-,21?/m1/s1.
What are the key properties of [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate?
[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate is sourced from PubChem (CID 118881745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).