dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C17H18O6 — CID 102202448

IUPACdimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2OC
InChIInChI=1S/C17H18O6/c1-11-5-7-17(14(19)22-3,15(20)23-4)10-16(11)8-6-12(18)9-13(16)21-2/h5-9H,1,10H2,2-4H3
InChIKeyCJCYIIJFKATTTH-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.49
Rot. Bonds3

About dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 102202448) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID102202448
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namedimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2OC
InChIInChI=1S/C17H18O6/c1-11-5-7-17(14(19)22-3,15(20)23-4)10-16(11)8-6-12(18)9-13(16)21-2/h5-9H,1,10H2,2-4H3
InChIKeyCJCYIIJFKATTTH-UHFFFAOYSA-N
XLogP1.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 71573469
Dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202447
Dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202449
Ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029172
Dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029238
methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 139249593
Ethyl 1-methyl-4-(3-methylbut-3-enoxy)-2-oxocyclohex-3-ene-1-carboxylate
CID 168151194
Ethyl 1-(3-ethoxy-3-oxopropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 21575805
Dimethyl 4-ethenylidene-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102191216
Dimethyl 2,4-dimethoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202446
Dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102343027

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 102202448) is dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is C=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2OC.
What is the InChIKey of dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is CJCYIIJFKATTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-11-5-7-17(14(19)22-3,15(20)23-4)10-16(11)8-6-12(18)9-13(16)21-2/h5-9H,1,10H2,2-4H3.
What are the key properties of dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 102202448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).