methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate

C14H18O7 — CID 11162314

IUPACmethyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](CC=O)C(=O)OC(C)(C)C)C=CC(=O)O1
InChIInChI=1S/C14H18O7/c1-13(2,3)21-11(17)9(6-8-15)14(12(18)19-4)7-5-10(16)20-14/h5,7-9H,6H2,1-4H3/t9-,14+/m1/s1
InChIKeyDNHYXVNMYREVGV-OTYXRUKQSA-N
MW298.29 g/mol
LogP0.56
Rot. Bonds5

About methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate

methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate (PubChem CID 11162314) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate
PubChem CID11162314
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](CC=O)C(=O)OC(C)(C)C)C=CC(=O)O1
InChIInChI=1S/C14H18O7/c1-13(2,3)21-11(17)9(6-8-15)14(12(18)19-4)7-5-10(16)20-14/h5,7-9H,6H2,1-4H3/t9-,14+/m1/s1
InChIKeyDNHYXVNMYREVGV-OTYXRUKQSA-N
XLogP0.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-ethoxycarbonyl-5-oxooxolan-3-yl)-5-oxofuran-2-carboxylate
CID 377938
methyl (2R)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-4-oxobutanoate
CID 12184145
methyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate
CID 135016019
1-Methyl-4-prop-2-enoxyhepta-1,6-diene-1,3,4-tricarboxylic acid
CID 88010880
methyl 5-oxo-2-[(2R)-4-oxobutan-2-yl]furan-2-carboxylate
CID 101231242
dimethyl 2-(2-methoxy-2-oxoethyl)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxofuran-2,3-dicarboxylate
CID 102257114

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate (CID 11162314) is methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate is COC(=O)[C@@]1([C@H](CC=O)C(=O)OC(C)(C)C)C=CC(=O)O1.
What is the InChIKey of methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate?
The InChIKey is DNHYXVNMYREVGV-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H18O7/c1-13(2,3)21-11(17)9(6-8-15)14(12(18)19-4)7-5-10(16)20-14/h5,7-9H,6H2,1-4H3/t9-,14+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate?
methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-5-oxofuran-2-carboxylate is sourced from PubChem (CID 11162314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).