methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H18O6 — CID 22618990

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H18O6/c1-13(2,3)19-12(15)18-10-8-6-5-7(17-8)9(10)11(14)16-4/h5-10H,1-4H3
InChIKeySEGPSSVCPSGSHK-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.43
Rot. Bonds2

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22618990) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22618990
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H18O6/c1-13(2,3)19-12(15)18-10-8-6-5-7(17-8)9(10)11(14)16-4/h5-10H,1-4H3
InChIKeySEGPSSVCPSGSHK-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22618990) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(O2)C1OC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SEGPSSVCPSGSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(2,3)19-12(15)18-10-8-6-5-7(17-8)9(10)11(14)16-4/h5-10H,1-4H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22618990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).