methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate

C13H16O6 — CID 134866654

IUPACmethyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESC=C(C=O)C1(C(=O)OC)CC2(CCC1=O)OCCO2
InChIInChI=1S/C13H16O6/c1-9(7-14)13(11(16)17-2)8-12(4-3-10(13)15)18-5-6-19-12/h7H,1,3-6,8H2,2H3
InChIKeyBNMVQYLJWRAFDF-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.40
Rot. Bonds3

About methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate

methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 134866654) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID134866654
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namemethyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESC=C(C=O)C1(C(=O)OC)CC2(CCC1=O)OCCO2
InChIInChI=1S/C13H16O6/c1-9(7-14)13(11(16)17-2)8-12(4-3-10(13)15)18-5-6-19-12/h7H,1,3-6,8H2,2H3
InChIKeyBNMVQYLJWRAFDF-UHFFFAOYSA-N
XLogP0.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 134866654) is methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate is C=C(C=O)C1(C(=O)OC)CC2(CCC1=O)OCCO2.
What is the InChIKey of methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is BNMVQYLJWRAFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-9(7-14)13(11(16)17-2)8-12(4-3-10(13)15)18-5-6-19-12/h7H,1,3-6,8H2,2H3.
What are the key properties of methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate?
methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-7-(3-oxoprop-1-en-2-yl)-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 134866654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).