dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate

C22H34O4Si2 — CID 125033994

IUPACdimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@@H]2[Si](C)(C)C
InChIInChI=1S/C22H34O4Si2/c1-25-20(23)16-15-14-12-9-10-13(11-12)17(14)22(28(6,7)8,18(16)21(24)26-2)19(15)27(3,4)5/h12-13,15,19H,9-11H2,1-8H3/t12-,13-,15+,19-,22+/m0/s1
InChIKeyGNXSXLLAJRJPEL-RMGRZXHESA-N
MW418.68 g/mol
LogP4.79
Rot. Bonds4

About dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate

dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate (PubChem CID 125033994) has the molecular formula C22H34O4Si2 and a molecular weight of 418.68 g/mol. Its IUPAC name is dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate
PubChem CID125033994
Molecular FormulaC22H34O4Si2
Molecular Weight418.68 g/mol
Exact Mass418.20
IUPAC Namedimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@@H]2[Si](C)(C)C
InChIInChI=1S/C22H34O4Si2/c1-25-20(23)16-15-14-12-9-10-13(11-12)17(14)22(28(6,7)8,18(16)21(24)26-2)19(15)27(3,4)5/h12-13,15,19H,9-11H2,1-8H3/t12-,13-,15+,19-,22+/m0/s1
InChIKeyGNXSXLLAJRJPEL-RMGRZXHESA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125035629
dimethyl (1S,2R,5R,6R,7R,10R,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3,4-dicarboxylate
CID 125034321
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
CID 12651737
methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
CID 125034947
methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate
CID 13094670
methyl 5-oxo-6-phenyl-4-oxatricyclo[6.2.1.02,7]undec-2-ene-3-carboxylate
CID 576324
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555
dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
CID 14965914

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate (CID 125033994) is dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@@H]2[Si](C)(C)C.
What is the InChIKey of dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate?
The InChIKey is GNXSXLLAJRJPEL-RMGRZXHESA-N. The full InChI is InChI=1S/C22H34O4Si2/c1-25-20(23)16-15-14-12-9-10-13(11-12)17(14)22(28(6,7)8,18(16)21(24)26-2)19(15)27(3,4)5/h12-13,15,19H,9-11H2,1-8H3/t12-,13-,15+,19-,22+/m0/s1.
What are the key properties of dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate?
dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate has a molecular weight of 418.68 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,6R,8S,12S)-3,12-bis(trimethylsilyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4,5-dicarboxylate is sourced from PubChem (CID 125033994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).