[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate

C12H18O4 — CID 134858630

IUPAC[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C=C\COC12CCCO2
InChIInChI=1S/C12H18O4/c1-10(13)16-11-6-3-2-4-8-14-12(11)7-5-9-15-12/h2,4,11H,3,5-9H2,1H3/b4-2-/t11-,12?/m1/s1
InChIKeyQATLVNBLUJNYSM-KXRMSVORSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds1

About [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate

[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate (PubChem CID 134858630) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate.

Molecular Properties

Compound Name[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate
PubChem CID134858630
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C=C\COC12CCCO2
InChIInChI=1S/C12H18O4/c1-10(13)16-11-6-3-2-4-8-14-12(11)7-5-9-15-12/h2,4,11H,3,5-9H2,1H3/b4-2-/t11-,12?/m1/s1
InChIKeyQATLVNBLUJNYSM-KXRMSVORSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
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

[(E)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxycarbonyloxyhept-2-en-4-yl] methyl carbonate
CID 13762314
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
[(5R)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134840284
[(1R)-1-(2-prop-2-enoxyoxolan-2-yl)pent-4-enyl] acetate
CID 134840371
(1S,2E,6S,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 134858307
[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate
CID 134858490
[(5S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134858589
[(9Z,13R)-1,7-dioxaspiro[5.7]tridec-9-en-13-yl] acetate
CID 134858598
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl] acetate
CID 134973115
2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one
CID 135016298
(1R,2Z,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 135022198

Frequently Asked Questions

What is the IUPAC name of [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate?
The IUPAC name of [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate (CID 134858630) is [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate.
What is the SMILES notation for [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate?
The canonical SMILES for [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate is CC(=O)O[C@@H]1CC/C=C\COC12CCCO2.
What is the InChIKey of [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate?
The InChIKey is QATLVNBLUJNYSM-KXRMSVORSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(13)16-11-6-3-2-4-8-14-12(11)7-5-9-15-12/h2,4,11H,3,5-9H2,1H3/b4-2-/t11-,12?/m1/s1.
What are the key properties of [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate?
[(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z,12R)-1,6-dioxaspiro[4.7]dodec-8-en-12-yl] acetate is sourced from PubChem (CID 134858630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).