dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate

C21H32F2O4Si — CID 134922153

IUPACdimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(F)(F)C2=C([Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C21H32F2O4Si/c1-12(2)28(13(3)4,14(5)6)16-11-20(18(24)26-7,19(25)27-8)9-15-10-21(22,23)17(15)16/h10,12-14H,9,11H2,1-8H3
InChIKeyZONMSYISEFQHJY-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.20
Rot. Bonds6

About dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate

dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate (PubChem CID 134922153) has the molecular formula C21H32F2O4Si and a molecular weight of 414.57 g/mol. Its IUPAC name is dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate
PubChem CID134922153
Molecular FormulaC21H32F2O4Si
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Namedimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC(F)(F)C2=C([Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C21H32F2O4Si/c1-12(2)28(13(3)4,14(5)6)16-11-20(18(24)26-7,19(25)27-8)9-15-10-21(22,23)17(15)16/h10,12-14H,9,11H2,1-8H3
InChIKeyZONMSYISEFQHJY-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?
The IUPAC name of dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate (CID 134922153) is dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC(F)(F)C2=C([Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?
The InChIKey is ZONMSYISEFQHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O4Si/c1-12(2)28(13(3)4,14(5)6)16-11-20(18(24)26-7,19(25)27-8)9-15-10-21(22,23)17(15)16/h10,12-14H,9,11H2,1-8H3.
What are the key properties of dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?
dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate has a molecular weight of 414.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate is sourced from PubChem (CID 134922153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).