dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate

C12H16O6 — CID 10801036

IUPACdimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2CC[C@@H]1C(=O)C2O
InChIInChI=1S/C12H16O6/c1-17-11(15)7-5-3-4-6(10(14)9(5)13)8(7)12(16)18-2/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9?/m1/s1
InChIKeyRDSVPMAPVSJFEC-LOHXVAINSA-N
MW256.25 g/mol
LogP-0.47
Rot. Bonds2

About dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate

dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 10801036) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID10801036
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2CC[C@@H]1C(=O)C2O
InChIInChI=1S/C12H16O6/c1-17-11(15)7-5-3-4-6(10(14)9(5)13)8(7)12(16)18-2/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9?/m1/s1
InChIKeyRDSVPMAPVSJFEC-LOHXVAINSA-N
XLogP-0.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
dimethyl (3aS,4R,5S,6R)-6-hydroxy-2-oxo-1,3,3a,4,5,6-hexahydrobenzo[de]quinoline-4,5-dicarboxylate
CID 12060510
dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate
CID 11473099
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate
CID 130891164

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate (CID 10801036) is dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2CC[C@@H]1C(=O)C2O.
What is the InChIKey of dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is RDSVPMAPVSJFEC-LOHXVAINSA-N. The full InChI is InChI=1S/C12H16O6/c1-17-11(15)7-5-3-4-6(10(14)9(5)13)8(7)12(16)18-2/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9?/m1/s1.
What are the key properties of dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 10801036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).