methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

C14H18O7 — CID 54686633

IUPACmethyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=C(O)CCC2(OCCO2)C1C(=O)CCC=O
InChIInChI=1S/C14H18O7/c1-19-13(18)11-9(16)4-5-14(20-7-8-21-14)12(11)10(17)3-2-6-15/h6,12,16H,2-5,7-8H2,1H3
InChIKeyMTQYUQDESGXCTN-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.67
Rot. Bonds5

About methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate

methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (PubChem CID 54686633) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
PubChem CID54686633
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=C(O)CCC2(OCCO2)C1C(=O)CCC=O
InChIInChI=1S/C14H18O7/c1-19-13(18)11-9(16)4-5-14(20-7-8-21-14)12(11)10(17)3-2-6-15/h6,12,16H,2-5,7-8H2,1H3
InChIKeyMTQYUQDESGXCTN-UHFFFAOYSA-N
XLogP0.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate with MolForge

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Related Compounds

Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
Furo[3,2-b]furan-3,6-dicarboxylic acid, 3a,5,6,6a-tetrahydro-5-hydroxy-2,5-dimethyl-, diethyl ester
CID 540028
Methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 145024588
methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate
CID 54717282
Diethyl 2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate
CID 54719769
methyl (1'S,5'S)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate
CID 102238414
diethyl (4R)-2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate
CID 124305601
diethyl (4S)-2-hydroxy-5-oxocyclohexene-1,4-dicarboxylate
CID 124305602

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The IUPAC name of methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate (CID 54686633) is methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is COC(=O)C1=C(O)CCC2(OCCO2)C1C(=O)CCC=O.
What is the InChIKey of methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
The InChIKey is MTQYUQDESGXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-19-13(18)11-9(16)4-5-14(20-7-8-21-14)12(11)10(17)3-2-6-15/h6,12,16H,2-5,7-8H2,1H3.
What are the key properties of methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate?
methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate is sourced from PubChem (CID 54686633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).