dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate

C23H34O5Si — CID 73409299

IUPACdimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#CCO[Si](C)(C)C(C)(C)C)(CC1=CC2C=CC1C2)C(=O)OC
InChIInChI=1S/C23H34O5Si/c1-22(2,3)29(6,7)28-13-9-8-12-23(20(24)26-4,21(25)27-5)16-19-15-17-10-11-18(19)14-17/h10-11,15,17-18H,12-14,16H2,1-7H3
InChIKeyYAGNGRZZTBGZJK-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.26
Rot. Bonds7

About dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate

dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate (PubChem CID 73409299) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate
PubChem CID73409299
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Namedimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#CCO[Si](C)(C)C(C)(C)C)(CC1=CC2C=CC1C2)C(=O)OC
InChIInChI=1S/C23H34O5Si/c1-22(2,3)29(6,7)28-13-9-8-12-23(20(24)26-4,21(25)27-5)16-19-15-17-10-11-18(19)14-17/h10-11,15,17-18H,12-14,16H2,1-7H3
InChIKeyYAGNGRZZTBGZJK-UHFFFAOYSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate (CID 73409299) is dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate is COC(=O)C(CC#CCO[Si](C)(C)C(C)(C)C)(CC1=CC2C=CC1C2)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate?
The InChIKey is YAGNGRZZTBGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-22(2,3)29(6,7)28-13-9-8-12-23(20(24)26-4,21(25)27-5)16-19-15-17-10-11-18(19)14-17/h10-11,15,17-18H,12-14,16H2,1-7H3.
What are the key properties of dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate?
dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate has a molecular weight of 418.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate is sourced from PubChem (CID 73409299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).