ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate

C24H33F3O11S — CID 160878373

IUPACethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2(CC1)OCCO2.CCOC(=O)C1CC2(CCCO2)CCC1=O
InChIInChI=1S/C12H15F3O7S.C12H18O4/c1-2-19-10(16)8-3-4-11(20-5-6-21-11)7-9(8)22-23(17,18)12(13,14)15;1-2-15-11(14)9-8-12(5-3-7-16-12)6-4-10(9)13/h2-7H2,1H3;9H,2-8H2,1H3
InChIKeySMRWMBWOFJBUQK-UHFFFAOYSA-N
MW586.58 g/mol
LogP3.06
Rot. Bonds6

About ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate

ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate (PubChem CID 160878373) has the molecular formula C24H33F3O11S and a molecular weight of 586.58 g/mol. Its IUPAC name is ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
PubChem CID160878373
Molecular FormulaC24H33F3O11S
Molecular Weight586.58 g/mol
Exact Mass586.17
IUPAC Nameethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2(CC1)OCCO2.CCOC(=O)C1CC2(CCCO2)CCC1=O
InChIInChI=1S/C12H15F3O7S.C12H18O4/c1-2-19-10(16)8-3-4-11(20-5-6-21-11)7-9(8)22-23(17,18)12(13,14)15;1-2-15-11(14)9-8-12(5-3-7-16-12)6-4-10(9)13/h2-7H2,1H3;9H,2-8H2,1H3
InChIKeySMRWMBWOFJBUQK-UHFFFAOYSA-N
XLogP3.06
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate?
The IUPAC name of ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate (CID 160878373) is ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate.
What is the SMILES notation for ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate?
The canonical SMILES for ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2(CC1)OCCO2.CCOC(=O)C1CC2(CCCO2)CCC1=O.
What is the InChIKey of ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate?
The InChIKey is SMRWMBWOFJBUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O7S.C12H18O4/c1-2-19-10(16)8-3-4-11(20-5-6-21-11)7-9(8)22-23(17,18)12(13,14)15;1-2-15-11(14)9-8-12(5-3-7-16-12)6-4-10(9)13/h2-7H2,1H3;9H,2-8H2,1H3.
What are the key properties of ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate?
ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate has a molecular weight of 586.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-1-oxaspiro[4.5]decane-7-carboxylate;ethyl 7-(trifluoromethylsulfonyloxy)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate is sourced from PubChem (CID 160878373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).