[(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate

C11H16O4 — CID 10846198

IUPAC[(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
SMILESCC(=O)O[C@H]1C=CCO[C@@]12CCCCO2
InChIInChI=1S/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4-5,10H,2-3,6-8H2,1H3/t10-,11-/m0/s1
InChIKeyRHFWJMLKOLUZCA-QWRGUYRKSA-N
MW212.24 g/mol
LogP1.40
Rot. Bonds1

About [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate

[(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate (PubChem CID 10846198) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
PubChem CID10846198
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
SMILESCC(=O)O[C@H]1C=CCO[C@@]12CCCCO2
InChIInChI=1S/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4-5,10H,2-3,6-8H2,1H3/t10-,11-/m0/s1
InChIKeyRHFWJMLKOLUZCA-QWRGUYRKSA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.40
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-prop-2-ynoxyoxan-2-yl)prop-2-enyl] acetate
CID 134858504
[(1R)-1-(2-but-3-enoxyoxan-2-yl)prop-2-enyl] acetate
CID 134858550

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate?
The IUPAC name of [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate (CID 10846198) is [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate.
What is the SMILES notation for [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate?
The canonical SMILES for [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate is CC(=O)O[C@H]1C=CCO[C@@]12CCCCO2.
What is the InChIKey of [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate?
The InChIKey is RHFWJMLKOLUZCA-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4-5,10H,2-3,6-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate?
[(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate is sourced from PubChem (CID 10846198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).