[(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate

C11H16O4 — CID 10608581

IUPAC[(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC=CO[C@@]12CCCCO2
InChIInChI=1S/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4,8,10H,2-3,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyLNVQXSZCCXEBFA-QWRGUYRKSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds1

About [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate

[(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate (PubChem CID 10608581) 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-2-en-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate
PubChem CID10608581
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC=CO[C@@]12CCCCO2
InChIInChI=1S/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4,8,10H,2-3,5-7H2,1H3/t10-,11-/m0/s1
InChIKeyLNVQXSZCCXEBFA-QWRGUYRKSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate?
The IUPAC name of [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate (CID 10608581) is [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate.
What is the SMILES notation for [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate?
The canonical SMILES for [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate is CC(=O)O[C@H]1CC=CO[C@@]12CCCCO2.
What is the InChIKey of [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate?
The InChIKey is LNVQXSZCCXEBFA-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/h4,8,10H,2-3,5-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate?
[(5S,6S)-1,7-dioxaspiro[5.5]undec-2-en-5-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.75, 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-2-en-5-yl] acetate is sourced from PubChem (CID 10608581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).