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

C13H20O5 — CID 56641126

IUPACmethyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
SMILESCCC[C@@H]1O[C@@]2(C)OO[C@]1(CC)C=C2C(=O)OC
InChIInChI=1S/C13H20O5/c1-5-7-10-13(6-2)8-9(11(14)15-4)12(3,16-10)17-18-13/h8,10H,5-7H2,1-4H3/t10-,12-,13+/m0/s1
InChIKeyQLTXCNIYDBVVMW-WCFLWFBJSA-N
MW256.30 g/mol
LogP2.11
Rot. Bonds4

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

methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate (PubChem CID 56641126) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
PubChem CID56641126
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
SMILESCCC[C@@H]1O[C@@]2(C)OO[C@]1(CC)C=C2C(=O)OC
InChIInChI=1S/C13H20O5/c1-5-7-10-13(6-2)8-9(11(14)15-4)12(3,16-10)17-18-13/h8,10H,5-7H2,1-4H3/t10-,12-,13+/m0/s1
InChIKeyQLTXCNIYDBVVMW-WCFLWFBJSA-N
XLogP2.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 73352420
CID 73352420
CID 56641258
CID 56641258
CID 56641259
CID 56641259
CID 76383121
CID 76383121

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
The IUPAC name of methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate (CID 56641126) is methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate is CCC[C@@H]1O[C@@]2(C)OO[C@]1(CC)C=C2C(=O)OC.
What is the InChIKey of methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
The InChIKey is QLTXCNIYDBVVMW-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-7-10-13(6-2)8-9(11(14)15-4)12(3,16-10)17-18-13/h8,10H,5-7H2,1-4H3/t10-,12-,13+/m0/s1.
What are the key properties of methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate?
methyl (1R,4S,6S)-1-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.11, 4 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-ethyl-4-methyl-6-propyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate is sourced from PubChem (CID 56641126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).