[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate

C13H20O4 — CID 134858598

IUPAC[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C=C\COC12CCCCO2
InChIInChI=1S/C13H20O4/c1-11(14)17-12-7-3-2-5-9-15-13(12)8-4-6-10-16-13/h2,5,12H,3-4,6-10H2,1H3/b5-2-/t12-,13?/m1/s1
InChIKeyIOVJSMZPJJIUDI-KTZBAZGBSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds1

About [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate

[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate (PubChem CID 134858598) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate.

Molecular Properties

Compound Name[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate
PubChem CID134858598
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C=C\COC12CCCCO2
InChIInChI=1S/C13H20O4/c1-11(14)17-12-7-3-2-5-9-15-13(12)8-4-6-10-16-13/h2,5,12H,3-4,6-10H2,1H3/b5-2-/t12-,13?/m1/s1
InChIKeyIOVJSMZPJJIUDI-KTZBAZGBSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 10883206
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
[(2R,3R,6S)-6-methoxy-2-[2-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 21600122
(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 74029337
[(1R)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate
CID 101414137
[(5R)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134840284
[(1R)-1-(2-prop-2-enoxyoxan-2-yl)pent-4-enyl] acetate
CID 134840285
[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate
CID 134840401
[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate
CID 134858490
[(1R)-1-(2-but-3-enoxyoxan-2-yl)prop-2-enyl] acetate
CID 134858550
[(5S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134858589

Frequently Asked Questions

What is the IUPAC name of [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate?
The IUPAC name of [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate (CID 134858598) is [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate.
What is the SMILES notation for [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate?
The canonical SMILES for [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate is CC(=O)O[C@@H]1CC/C=C\COC12CCCCO2.
What is the InChIKey of [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate?
The InChIKey is IOVJSMZPJJIUDI-KTZBAZGBSA-N. The full InChI is InChI=1S/C13H20O4/c1-11(14)17-12-7-3-2-5-9-15-13(12)8-4-6-10-16-13/h2,5,12H,3-4,6-10H2,1H3/b5-2-/t12-,13?/m1/s1.
What are the key properties of [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate?
[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate is sourced from PubChem (CID 134858598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).