methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate

C15H22O6 — CID 11601818

IUPACmethyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C[C@H]1C=CCC2(OCCO2)[C@]1(C)C(=O)OC
InChIInChI=1S/C15H22O6/c1-4-19-12(16)10-11-6-5-7-15(20-8-9-21-15)14(11,2)13(17)18-3/h5-6,11H,4,7-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyXEMYHZBOKPZQSE-RISCZKNCSA-N
MW298.34 g/mol
LogP1.44
Rot. Bonds4

About methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate

methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate (PubChem CID 11601818) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate
PubChem CID11601818
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namemethyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C[C@H]1C=CCC2(OCCO2)[C@]1(C)C(=O)OC
InChIInChI=1S/C15H22O6/c1-4-19-12(16)10-11-6-5-7-15(20-8-9-21-15)14(11,2)13(17)18-3/h5-6,11H,4,7-10H2,1-3H3/t11-,14+/m1/s1
InChIKeyXEMYHZBOKPZQSE-RISCZKNCSA-N
XLogP1.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.44
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 (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate (CID 11601818) is methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate is CCOC(=O)C[C@H]1C=CCC2(OCCO2)[C@]1(C)C(=O)OC.
What is the InChIKey of methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate?
The InChIKey is XEMYHZBOKPZQSE-RISCZKNCSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-19-12(16)10-11-6-5-7-15(20-8-9-21-15)14(11,2)13(17)18-3/h5-6,11H,4,7-10H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate?
methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-7-(2-ethoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11601818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).