[(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate

C8H10O4 — CID 50936958

IUPAC[(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC2OC[C@H]1O2
InChIInChI=1S/C8H10O4/c1-5(9)11-6-2-3-8-10-4-7(6)12-8/h2-3,6-8H,4H2,1H3/t6-,7-,8?/m1/s1
InChIKeyGACNVTZZWMFJOU-GCJDJSOWSA-N
MW170.16 g/mol
LogP0.23
Rot. Bonds1

About [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate

[(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate (PubChem CID 50936958) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate
PubChem CID50936958
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC2OC[C@H]1O2
InChIInChI=1S/C8H10O4/c1-5(9)11-6-2-3-8-10-4-7(6)12-8/h2-3,6-8H,4H2,1H3/t6-,7-,8?/m1/s1
InChIKeyGACNVTZZWMFJOU-GCJDJSOWSA-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 [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The IUPAC name of [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate (CID 50936958) is [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The canonical SMILES for [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate is CC(=O)O[C@@H]1C=CC2OC[C@H]1O2.
What is the InChIKey of [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
The InChIKey is GACNVTZZWMFJOU-GCJDJSOWSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(9)11-6-2-3-8-10-4-7(6)12-8/h2-3,6-8H,4H2,1H3/t6-,7-,8?/m1/s1.
What are the key properties of [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate?
[(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-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 [(1R,2R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate is sourced from PubChem (CID 50936958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).