dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate

C22H24O6 — CID 11188279

IUPACdimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)CC2(C(=O)CC(C)(C)CC2=O)C1C(=O)OC
InChIInChI=1S/C22H24O6/c1-21(2)11-15(23)22(16(24)12-21)10-14(13-8-6-5-7-9-13)17(19(25)27-3)18(22)20(26)28-4/h5-9,18H,10-12H2,1-4H3
InChIKeyQIBJUYZODHRKPH-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.75
Rot. Bonds3

About dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate

dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate (PubChem CID 11188279) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate
PubChem CID11188279
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Namedimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)CC2(C(=O)CC(C)(C)CC2=O)C1C(=O)OC
InChIInChI=1S/C22H24O6/c1-21(2)11-15(23)22(16(24)12-21)10-14(13-8-6-5-7-9-13)17(19(25)27-3)18(22)20(26)28-4/h5-9,18H,10-12H2,1-4H3
InChIKeyQIBJUYZODHRKPH-UHFFFAOYSA-N
XLogP2.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate (CID 11188279) is dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate is COC(=O)C1=C(c2ccccc2)CC2(C(=O)CC(C)(C)CC2=O)C1C(=O)OC.
What is the InChIKey of dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate?
The InChIKey is QIBJUYZODHRKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-21(2)11-15(23)22(16(24)12-21)10-14(13-8-6-5-7-9-13)17(19(25)27-3)18(22)20(26)28-4/h5-9,18H,10-12H2,1-4H3.
What are the key properties of dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate?
dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8,8-dimethyl-6,10-dioxo-2-phenylspiro[4.5]dec-2-ene-3,4-dicarboxylate is sourced from PubChem (CID 11188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).