ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate

C56H69BO6Si2 — CID 135082943

IUPACethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
SMILESCCOC(=O)C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H69BO6Si2/c1-11-59-51(58)48(39-57-62-50-49-37-38-55(10,54(49,8)9)56(50,63-57)43-27-17-12-18-28-43)42(40-60-64(52(2,3)4,44-29-19-13-20-30-44)45-31-21-14-22-32-45)41-61-65(53(5,6)7,46-33-23-15-24-34-46)47-35-25-16-26-36-47/h12-36,49-50H,11,37-41H2,1-10H3/t49-,50-,55-,56-/m1/s1
InChIKeyBHONBZSUBACCFG-VAIUDSTQSA-N
MW905.15 g/mol
LogP10.25
Rot. Bonds15

About ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate

ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate (PubChem CID 135082943) has the molecular formula C56H69BO6Si2 and a molecular weight of 905.15 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
PubChem CID135082943
Molecular FormulaC56H69BO6Si2
Molecular Weight905.15 g/mol
Exact Mass904.47
IUPAC Nameethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate
SMILESCCOC(=O)C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H69BO6Si2/c1-11-59-51(58)48(39-57-62-50-49-37-38-55(10,54(49,8)9)56(50,63-57)43-27-17-12-18-28-43)42(40-60-64(52(2,3)4,44-29-19-13-20-30-44)45-31-21-14-22-32-45)41-61-65(53(5,6)7,46-33-23-15-24-34-46)47-35-25-16-26-36-47/h12-36,49-50H,11,37-41H2,1-10H3/t49-,50-,55-,56-/m1/s1
InChIKeyBHONBZSUBACCFG-VAIUDSTQSA-N
XLogP10.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.15
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
The IUPAC name of ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate (CID 135082943) is ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate.
What is the SMILES notation for ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
The canonical SMILES for ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate is CCOC(=O)C(CB1O[C@@H]2[C@H]3CC[C@](C)(C3(C)C)[C@]2(c2ccccc2)O1)=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
The InChIKey is BHONBZSUBACCFG-VAIUDSTQSA-N. The full InChI is InChI=1S/C56H69BO6Si2/c1-11-59-51(58)48(39-57-62-50-49-37-38-55(10,54(49,8)9)56(50,63-57)43-27-17-12-18-28-43)42(40-60-64(52(2,3)4,44-29-19-13-20-30-44)45-31-21-14-22-32-45)41-61-65(53(5,6)7,46-33-23-15-24-34-46)47-35-25-16-26-36-47/h12-36,49-50H,11,37-41H2,1-10H3/t49-,50-,55-,56-/m1/s1.
What are the key properties of ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate?
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate has a molecular weight of 905.15 g/mol, XLogP of 10.25, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(diphenyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]methyl]but-2-enoate is sourced from PubChem (CID 135082943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).