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

C14H20O5 — CID 15418708

IUPACmethyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O5/c1-8-6-9-11(15)14(18-4,19-5)10(8)7-13(9,2)12(16)17-3/h6,9-10H,7H2,1-5H3/t9-,10+,13+/m1/s1
InChIKeyGHGNKBOZBXBXNP-NRUUGDAUSA-N
MW268.31 g/mol
LogP1.32
Rot. Bonds3

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

methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 15418708) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID15418708
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O5/c1-8-6-9-11(15)14(18-4,19-5)10(8)7-13(9,2)12(16)17-3/h6,9-10H,7H2,1-5H3/t9-,10+,13+/m1/s1
InChIKeyGHGNKBOZBXBXNP-NRUUGDAUSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.32
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 15418708) is methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@]1(C)C[C@H]2C(C)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is GHGNKBOZBXBXNP-NRUUGDAUSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-6-9-11(15)14(18-4,19-5)10(8)7-13(9,2)12(16)17-3/h6,9-10H,7H2,1-5H3/t9-,10+,13+/m1/s1.
What are the key properties of methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 15418708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).