methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate

C10H14O5 — CID 56641258

IUPACmethyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)OO[C@]1(C)O[C@H]2C
InChIInChI=1S/C10H14O5/c1-6-9(2)5-7(8(11)12-4)10(3,13-6)15-14-9/h5-6H,1-4H3/t6-,9+,10-/m0/s1
InChIKeyRFCVNHBZBPDOCX-QUNWWBBNSA-N
MW214.22 g/mol
LogP0.94
Rot. Bonds1

About methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate

methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate (PubChem CID 56641258) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
PubChem CID56641258
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)OO[C@]1(C)O[C@H]2C
InChIInChI=1S/C10H14O5/c1-6-9(2)5-7(8(11)12-4)10(3,13-6)15-14-9/h5-6H,1-4H3/t6-,9+,10-/m0/s1
InChIKeyRFCVNHBZBPDOCX-QUNWWBBNSA-N
XLogP0.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
The IUPAC name of methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate (CID 56641258) is methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate is COC(=O)C1=C[C@@]2(C)OO[C@]1(C)O[C@H]2C.
What is the InChIKey of methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
The InChIKey is RFCVNHBZBPDOCX-QUNWWBBNSA-N. The full InChI is InChI=1S/C10H14O5/c1-6-9(2)5-7(8(11)12-4)10(3,13-6)15-14-9/h5-6H,1-4H3/t6-,9+,10-/m0/s1.
What are the key properties of methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate is sourced from PubChem (CID 56641258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).