dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate

C11H10O6 — CID 135080689

IUPACdimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C11H10O6/c1-15-10(13)7-6-4-3-5(12)9(17-6)8(7)11(14)16-2/h3-4,6,9H,1-2H3/t6-,9+/m0/s1
InChIKeyQFTWDSQCBVKKNJ-IMTBSYHQSA-N
MW238.19 g/mol
LogP-0.46
Rot. Bonds2

About dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate

dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate (PubChem CID 135080689) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
PubChem CID135080689
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Namedimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C11H10O6/c1-15-10(13)7-6-4-3-5(12)9(17-6)8(7)11(14)16-2/h3-4,6,9H,1-2H3/t6-,9+/m0/s1
InChIKeyQFTWDSQCBVKKNJ-IMTBSYHQSA-N
XLogP-0.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate with MolForge

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Related Compounds

Methyl 6-acetyloxy-6-methoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
CID 10966612
Tert-butyl 2-(3,6-dioxopyran-2-yl)acetate
CID 54579183
5,7a-Dihydro-1-benzofuran-2,3-dione
CID 91569581
Methyl 6,6-dimethoxy-5-oxocyclohexa-1,3-diene-1-carboxylate
CID 101443933
Dimethyl 3-methoxy-1-methyl-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 102311064
3-Carbethoxy-4-ethoxy-2-hexene-5-one
CID 129810962
[(1S,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135025587
[(1R,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135043919
dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
CID 146018832
Ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 164685822
[(1S,5S,6S)-5,6-diacetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 16107972
(4-Oxo-5-pentanoyloxycyclopent-2-en-1-yl) pentanoate
CID 17924335

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate (CID 135080689) is dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=CC(=O)[C@H]1O2.
What is the InChIKey of dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
The InChIKey is QFTWDSQCBVKKNJ-IMTBSYHQSA-N. The full InChI is InChI=1S/C11H10O6/c1-15-10(13)7-6-4-3-5(12)9(17-6)8(7)11(14)16-2/h3-4,6,9H,1-2H3/t6-,9+/m0/s1.
What are the key properties of dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate?
dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate has a molecular weight of 238.19 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate is sourced from PubChem (CID 135080689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).