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

C14H20O6 — CID 10493285

IUPACmethyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C)=C[C@]1(OC)C(=O)C2(OC)OC
InChIInChI=1S/C14H20O6/c1-8-7-13(18-3)10(11(15)17-2)6-9(8)14(19-4,20-5)12(13)16/h7,9-10H,6H2,1-5H3/t9-,10+,13+/m0/s1
InChIKeyJEGJSDUZJKQEIA-OPQQBVKSSA-N
MW284.31 g/mol
LogP0.70
Rot. Bonds4

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

methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10493285) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10493285
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C)=C[C@]1(OC)C(=O)C2(OC)OC
InChIInChI=1S/C14H20O6/c1-8-7-13(18-3)10(11(15)17-2)6-9(8)14(19-4,20-5)12(13)16/h7,9-10H,6H2,1-5H3/t9-,10+,13+/m0/s1
InChIKeyJEGJSDUZJKQEIA-OPQQBVKSSA-N
XLogP0.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10849484
methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10704362
methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
CID 16752843
methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101026417
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15418708
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate
CID 98539924
methyl 2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
CID 71399973
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10493285) is methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(C)=C[C@]1(OC)C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is JEGJSDUZJKQEIA-OPQQBVKSSA-N. The full InChI is InChI=1S/C14H20O6/c1-8-7-13(18-3)10(11(15)17-2)6-9(8)14(19-4,20-5)12(13)16/h7,9-10H,6H2,1-5H3/t9-,10+,13+/m0/s1.
What are the key properties of methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10493285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).