dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate

C12H14O7 — CID 54690705

IUPACdimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)C(=O)C(O)=C1C(=O)OC
InChIInChI=1S/C12H14O7/c1-5-7(11(15)17-3)8(12(16)18-4)10(14)9(13)6(2)19-5/h6,14H,1-4H3
InChIKeyOPAGOYALZIXUPW-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.41
Rot. Bonds2

About dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate

dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate (PubChem CID 54690705) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
PubChem CID54690705
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namedimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)C(=O)C(O)=C1C(=O)OC
InChIInChI=1S/C12H14O7/c1-5-7(11(15)17-3)8(12(16)18-4)10(14)9(13)6(2)19-5/h6,14H,1-4H3
InChIKeyOPAGOYALZIXUPW-UHFFFAOYSA-N
XLogP0.41
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
CID 101063156
methyl 2-methyl-4-oxofuran-3-carboxylate
CID 91619935
(2,5-dimethyl-4-oxofuran-3-yl) methyliodanuidyl carbonate
CID 163522723
(2,5-dimethyl-4-oxofuran-3-yl) ethyl carbonate
CID 14297379
methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate
CID 162867258
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
methyl (2R,3S)-2-ethoxy-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
CID 10536022
sodium;hydride;methyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate
CID 173086093
methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate
CID 12744876

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate (CID 54690705) is dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate is COC(=O)C1=C(C)OC(C)C(=O)C(O)=C1C(=O)OC.
What is the InChIKey of dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate?
The InChIKey is OPAGOYALZIXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-5-7(11(15)17-3)8(12(16)18-4)10(14)9(13)6(2)19-5/h6,14H,1-4H3.
What are the key properties of dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate?
dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate has a molecular weight of 270.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate is sourced from PubChem (CID 54690705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).