[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate

C15H16O5 — CID 102247238

IUPAC[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
SMILESCC(=O)OC1=C[C@]2(C)OC(=O)[C@]13CCC[C@]31C=C[C@H]2O1
InChIInChI=1S/C15H16O5/c1-9(16)18-11-8-13(2)10-4-7-14(19-10)5-3-6-15(11,14)12(17)20-13/h4,7-8,10H,3,5-6H2,1-2H3/t10-,13+,14+,15+/m1/s1
InChIKeyUTPQMMHRRIQFPS-KJEVXHAQSA-N
MW276.29 g/mol
LogP1.63
Rot. Bonds1

About [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate

[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate (PubChem CID 102247238) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
PubChem CID102247238
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate
SMILESCC(=O)OC1=C[C@]2(C)OC(=O)[C@]13CCC[C@]31C=C[C@H]2O1
InChIInChI=1S/C15H16O5/c1-9(16)18-11-8-13(2)10-4-7-14(19-10)5-3-6-15(11,14)12(17)20-13/h4,7-8,10H,3,5-6H2,1-2H3/t10-,13+,14+,15+/m1/s1
InChIKeyUTPQMMHRRIQFPS-KJEVXHAQSA-N
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.63
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,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate?
The IUPAC name of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate (CID 102247238) is [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate.
What is the SMILES notation for [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate?
The canonical SMILES for [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate is CC(=O)OC1=C[C@]2(C)OC(=O)[C@]13CCC[C@]31C=C[C@H]2O1.
What is the InChIKey of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate?
The InChIKey is UTPQMMHRRIQFPS-KJEVXHAQSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(16)18-11-8-13(2)10-4-7-14(19-10)5-3-6-15(11,14)12(17)20-13/h4,7-8,10H,3,5-6H2,1-2H3/t10-,13+,14+,15+/m1/s1.
What are the key properties of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate?
[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate has a molecular weight of 276.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] acetate is sourced from PubChem (CID 102247238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).