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

C22H32O5Si2 — CID 125034321

IUPACdimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@@]13O[C@@]12[C@H]1C=C[C@H]3C1
InChIInChI=1S/C22H32O5Si2/c1-25-18(23)14-15-17(28(3,4)5)21(29(6,7)8,16(14)19(24)26-2)22-13-10-9-12(11-13)20(15,22)27-22/h9-10,12-13,15,17H,11H2,1-8H3/t12-,13-,15-,17+,20+,21-,22-/m0/s1
InChIKeyISHMZMOCWJFPSR-WBPIKPOJSA-N
MW432.67 g/mol
LogP3.77
Rot. Bonds4

About 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

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 (PubChem CID 125034321) has the molecular formula C22H32O5Si2 and a molecular weight of 432.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID125034321
Molecular FormulaC22H32O5Si2
Molecular Weight432.67 g/mol
Exact Mass432.18
IUPAC Namedimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@@]13O[C@@]12[C@H]1C=C[C@H]3C1
InChIInChI=1S/C22H32O5Si2/c1-25-18(23)14-15-17(28(3,4)5)21(29(6,7)8,16(14)19(24)26-2)22-13-10-9-12(11-13)20(15,22)27-22/h9-10,12-13,15,17H,11H2,1-8H3/t12-,13-,15-,17+,20+,21-,22-/m0/s1
InChIKeyISHMZMOCWJFPSR-WBPIKPOJSA-N
XLogP3.77
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate
CID 100896680
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125036203
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
dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 71560346
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 98556602
methyl (1S,2R,5R,6R,7R,10R)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 98558331
methyl (1S,2R,5S,6S,7S,10S)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 125028611
dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036197
dimethyl (1R,2R,5R,7S,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036195
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125035575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@@]13O[C@@]12[C@H]1C=C[C@H]3C1.
What is the InChIKey of 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?
The InChIKey is ISHMZMOCWJFPSR-WBPIKPOJSA-N. The full InChI is InChI=1S/C22H32O5Si2/c1-25-18(23)14-15-17(28(3,4)5)21(29(6,7)8,16(14)19(24)26-2)22-13-10-9-12(11-13)20(15,22)27-22/h9-10,12-13,15,17H,11H2,1-8H3/t12-,13-,15-,17+,20+,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.67 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125034321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).