[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate

C28H44O5 — CID 24853676

IUPAC[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
SMILESCCCCCCCCCCCCC[C@@H]1C[C@@H](OC(C)=O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3/t25-,26-,28-/m1/s1
InChIKeyYIZCHFZJRZOMJL-STROYTFGSA-N
MW460.66 g/mol
LogP6.74
Rot. Bonds13

About [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate

[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate (PubChem CID 24853676) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
PubChem CID24853676
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
SMILESCCCCCCCCCCCCC[C@@H]1C[C@@H](OC(C)=O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3/t25-,26-,28-/m1/s1
InChIKeyYIZCHFZJRZOMJL-STROYTFGSA-N
XLogP6.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate?
The IUPAC name of [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate (CID 24853676) is [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate.
What is the SMILES notation for [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate?
The canonical SMILES for [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate is CCCCCCCCCCCCC[C@@H]1C[C@@H](OC(C)=O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate?
The InChIKey is YIZCHFZJRZOMJL-STROYTFGSA-N. The full InChI is InChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3/t25-,26-,28-/m1/s1.
What are the key properties of [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate?
[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate has a molecular weight of 460.66 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate is sourced from PubChem (CID 24853676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).