[(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate

C8H10O4 — CID 14585262

IUPAC[(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H10O4/c1-5(9)11-7-3-2-6-4-10-8(7)12-6/h2-3,6-8H,4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyZZKYMMHKSWKLNI-XLPZGREQSA-N
MW170.16 g/mol
LogP0.23
Rot. Bonds1

About [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate

[(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate (PubChem CID 14585262) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
PubChem CID14585262
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H10O4/c1-5(9)11-7-3-2-6-4-10-8(7)12-6/h2-3,6-8H,4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyZZKYMMHKSWKLNI-XLPZGREQSA-N
XLogP0.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The IUPAC name of [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate (CID 14585262) is [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate.
What is the SMILES notation for [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The canonical SMILES for [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate is CC(=O)O[C@@H]1C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The InChIKey is ZZKYMMHKSWKLNI-XLPZGREQSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(9)11-7-3-2-6-4-10-8(7)12-6/h2-3,6-8H,4H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
[(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate has a molecular weight of 170.16 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate is sourced from PubChem (CID 14585262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).