[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

C13H18O6 — CID 22619021

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)OC1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H18O6/c1-7(14)16-10-8-5-6-9(17-8)11(10)18-12(15)19-13(2,3)4/h5-6,8-11H,1-4H3
InChIKeyZNVRVRDZKQCYRS-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.58
Rot. Bonds2

About [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (PubChem CID 22619021) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
PubChem CID22619021
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)OC1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H18O6/c1-7(14)16-10-8-5-6-9(17-8)11(10)18-12(15)19-13(2,3)4/h5-6,8-11H,1-4H3
InChIKeyZNVRVRDZKQCYRS-UHFFFAOYSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 11356298
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CID 11425369
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CID 11460356
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CID 13006097
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CID 13641829
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CID 13641830
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CID 13858773
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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (CID 22619021) is [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is CC(=O)OC1C2C=CC(O2)C1OC(=O)OC(C)(C)C.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The InChIKey is ZNVRVRDZKQCYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-7(14)16-10-8-5-6-9(17-8)11(10)18-12(15)19-13(2,3)4/h5-6,8-11H,1-4H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate has a molecular weight of 270.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is sourced from PubChem (CID 22619021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).