dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C17H20O6 — CID 102293433

IUPACdimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]12C=CC(=O)C=C2OC
InChIInChI=1S/C17H20O6/c1-5-11-9-17(14(19)22-3,15(20)23-4)10-16(11)7-6-12(18)8-13(16)21-2/h5-8,11H,1,9-10H2,2-4H3/t11-,16-/m1/s1
InChIKeyGDSGYJXTLPOGDB-BDJLRTHQSA-N
MW320.34 g/mol
LogP1.57
Rot. Bonds4

About dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 102293433) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID102293433
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namedimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]12C=CC(=O)C=C2OC
InChIInChI=1S/C17H20O6/c1-5-11-9-17(14(19)22-3,15(20)23-4)10-16(11)7-6-12(18)8-13(16)21-2/h5-8,11H,1,9-10H2,2-4H3/t11-,16-/m1/s1
InChIKeyGDSGYJXTLPOGDB-BDJLRTHQSA-N
XLogP1.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl (4R,5R)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 49843752
dimethyl (4R,5R)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 53356254
dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102051930
dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102052603
dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293427
dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293432
dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539452
Methyl 6-cyclohexyl-4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842188
Methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842189
Methyl 4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842240
Methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134860155
Dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 134944149

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 102293433) is dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]12C=CC(=O)C=C2OC.
What is the InChIKey of dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is GDSGYJXTLPOGDB-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H20O6/c1-5-11-9-17(14(19)22-3,15(20)23-4)10-16(11)7-6-12(18)8-13(16)21-2/h5-8,11H,1,9-10H2,2-4H3/t11-,16-/m1/s1.
What are the key properties of dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 102293433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).