methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C12H16O5 — CID 101401915

IUPACmethyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H16O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyMDBWHPUJGQDUSD-HLTSFMKQSA-N
MW240.25 g/mol
LogP0.54
Rot. Bonds3

About methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 101401915) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID101401915
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C12H16O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1
InChIKeyMDBWHPUJGQDUSD-HLTSFMKQSA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
methyl (1R,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 6427507
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 132567804
methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
CID 56849872
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196029
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
CID 101401913
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 101401915) is methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is MDBWHPUJGQDUSD-HLTSFMKQSA-N. The full InChI is InChI=1S/C12H16O5/c1-15-11(14)9-6-7-4-5-8(9)10(13)12(7,16-2)17-3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1.
What are the key properties of methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 101401915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).