[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate

C12H18O4 — CID 134858490

IUPAC[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCCOC12CCCCO2
InChIInChI=1S/C12H18O4/c1-10(13)16-11-6-2-4-8-14-12(11)7-3-5-9-15-12/h2,6,11H,3-5,7-9H2,1H3/t11-,12?/m1/s1
InChIKeyVGKLNZVCVTWAHO-JHJMLUEUSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds1

About [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate

[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate (PubChem CID 134858490) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate.

Molecular Properties

Compound Name[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate
PubChem CID134858490
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCCOC12CCCCO2
InChIInChI=1S/C12H18O4/c1-10(13)16-11-6-2-4-8-14-12(11)7-3-5-9-15-12/h2,6,11H,3-5,7-9H2,1H3/t11-,12?/m1/s1
InChIKeyVGKLNZVCVTWAHO-JHJMLUEUSA-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'}

Analyze [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
CID 10987571
(4-Acetyloxycyclohept-2-en-1-yl) acetate
CID 13377901
[(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
[(1R)-1-(2-prop-2-ynoxyoxan-2-yl)prop-2-enyl] acetate
CID 134858504

Frequently Asked Questions

What is the IUPAC name of [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate?
The IUPAC name of [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate (CID 134858490) is [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate.
What is the SMILES notation for [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate?
The canonical SMILES for [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate is CC(=O)O[C@@H]1C=CCCOC12CCCCO2.
What is the InChIKey of [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate?
The InChIKey is VGKLNZVCVTWAHO-JHJMLUEUSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(13)16-11-6-2-4-8-14-12(11)7-3-5-9-15-12/h2,6,11H,3-5,7-9H2,1H3/t11-,12?/m1/s1.
What are the key properties of [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate?
[(12R)-1,7-dioxaspiro[5.6]dodec-10-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 [(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate is sourced from PubChem (CID 134858490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).