dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C14H22O4Si — CID 135049479

IUPACdimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1C2[Si](C)(C)C
InChIInChI=1S/C14H22O4Si/c1-17-13(15)10-8-6-7-9(11(10)14(16)18-2)12(8)19(3,4)5/h6-12H,1-5H3/t8-,9+,10-,11-,12?/m1/s1
InChIKeyBIFQPRFPRKYTNV-JWISSMICSA-N
MW282.41 g/mol
LogP2.09
Rot. Bonds3

About dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 135049479) has the molecular formula C14H22O4Si and a molecular weight of 282.41 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID135049479
Molecular FormulaC14H22O4Si
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Namedimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1C2[Si](C)(C)C
InChIInChI=1S/C14H22O4Si/c1-17-13(15)10-8-6-7-9(11(10)14(16)18-2)12(8)19(3,4)5/h6-12H,1-5H3/t8-,9+,10-,11-,12?/m1/s1
InChIKeyBIFQPRFPRKYTNV-JWISSMICSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 135049479) is dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1C2[Si](C)(C)C.
What is the InChIKey of dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BIFQPRFPRKYTNV-JWISSMICSA-N. The full InChI is InChI=1S/C14H22O4Si/c1-17-13(15)10-8-6-7-9(11(10)14(16)18-2)12(8)19(3,4)5/h6-12H,1-5H3/t8-,9+,10-,11-,12?/m1/s1.
What are the key properties of dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 282.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4S)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 135049479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).