methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

C15H20O7 — CID 10805039

IUPACmethyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C15H20O7/c1-8(16)10-6-11-9(12(17)19-2)7-14(10,20-3)13(18)15(11,21-4)22-5/h7,10-11H,6H2,1-5H3/t10-,11+,14-/m1/s1
InChIKeyYEDXRFCSZJCKIN-UHIISALHSA-N
MW312.32 g/mol
LogP0.27
Rot. Bonds5

About methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 10805039) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID10805039
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C15H20O7/c1-8(16)10-6-11-9(12(17)19-2)7-14(10,20-3)13(18)15(11,21-4)22-5/h7,10-11H,6H2,1-5H3/t10-,11+,14-/m1/s1
InChIKeyYEDXRFCSZJCKIN-UHIISALHSA-N
XLogP0.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 11278246
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
CID 12079324
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079325
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079326
methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425724
(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione
CID 102168232
(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
CID 102168233
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 134925027
methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980136
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980306
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980512
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
CID 134980720

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 10805039) is methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is COC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1C[C@@H]2C(C)=O.
What is the InChIKey of methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is YEDXRFCSZJCKIN-UHIISALHSA-N. The full InChI is InChI=1S/C15H20O7/c1-8(16)10-6-11-9(12(17)19-2)7-14(10,20-3)13(18)15(11,21-4)22-5/h7,10-11H,6H2,1-5H3/t10-,11+,14-/m1/s1.
What are the key properties of methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,8S)-8-acetyl-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10805039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).