methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C10H12O5 — CID 11287305

IUPACmethyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CC2(CCC1=O)OCCO2
InChIInChI=1S/C10H12O5/c1-13-9(12)7-6-10(3-2-8(7)11)14-4-5-15-10/h6H,2-5H2,1H3
InChIKeyQKHWJOIAOHIAAL-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.19
Rot. Bonds1

About methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 11287305) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID11287305
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CC2(CCC1=O)OCCO2
InChIInChI=1S/C10H12O5/c1-13-9(12)7-6-10(3-2-8(7)11)14-4-5-15-10/h6H,2-5H2,1H3
InChIKeyQKHWJOIAOHIAAL-UHFFFAOYSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 371285
Methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102
Methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134136096
Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134155166
1-Cyclohexene-1-carboxylic acid, 6-oxo-, ethyl ester
CID 10888307
(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 25022766
(3aR,5S,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 134857250
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
CID 13296490
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
5-Propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 3701984
(3aR,5S,9bR)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 10704832

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 11287305) is methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is COC(=O)C1=CC2(CCC1=O)OCCO2.
What is the InChIKey of methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is QKHWJOIAOHIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-13-9(12)7-6-10(3-2-8(7)11)14-4-5-15-10/h6H,2-5H2,1H3.
What are the key properties of methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 11287305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).