tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane

C62H80O8Si — CID 134931285

IUPACtert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane
SMILESC[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](OCc4ccccc4)[C@@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C62H80O8Si/c1-43-36-53(64-40-48-26-15-9-16-27-48)57(42-63-39-47-24-13-8-14-25-47)67-55-38-56-58(69-54(55)37-43)46(4)59(65-41-49-28-17-10-18-29-49)61-60(70-56)45(3)44(2)52(68-61)34-23-35-66-71(62(5,6)7,50-30-19-11-20-31-50)51-32-21-12-22-33-51/h8-22,24-33,43-46,52-61H,23,34-42H2,1-7H3/t43-,44-,45-,46+,52+,53+,54-,55+,56-,57-,58+,59-,60+,61-/m0/s1
InChIKeyGBHKQFRQNITUQI-MLLYSFBUSA-N
MW981.40 g/mol
LogP11.52
Rot. Bonds17

About tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane

tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane (PubChem CID 134931285) has the molecular formula C62H80O8Si and a molecular weight of 981.40 g/mol. Its IUPAC name is tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane
PubChem CID134931285
Molecular FormulaC62H80O8Si
Molecular Weight981.40 g/mol
Exact Mass980.56
IUPAC Nametert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane
SMILESC[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](OCc4ccccc4)[C@@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C62H80O8Si/c1-43-36-53(64-40-48-26-15-9-16-27-48)57(42-63-39-47-24-13-8-14-25-47)67-55-38-56-58(69-54(55)37-43)46(4)59(65-41-49-28-17-10-18-29-49)61-60(70-56)45(3)44(2)52(68-61)34-23-35-66-71(62(5,6)7,50-30-19-11-20-31-50)51-32-21-12-22-33-51/h8-22,24-33,43-46,52-61H,23,34-42H2,1-7H3/t43-,44-,45-,46+,52+,53+,54-,55+,56-,57-,58+,59-,60+,61-/m0/s1
InChIKeyGBHKQFRQNITUQI-MLLYSFBUSA-N
XLogP11.52
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.40
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane (CID 134931285) is tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane is C[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](OCc4ccccc4)[C@@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane?
The InChIKey is GBHKQFRQNITUQI-MLLYSFBUSA-N. The full InChI is InChI=1S/C62H80O8Si/c1-43-36-53(64-40-48-26-15-9-16-27-48)57(42-63-39-47-24-13-8-14-25-47)67-55-38-56-58(69-54(55)37-43)46(4)59(65-41-49-28-17-10-18-29-49)61-60(70-56)45(3)44(2)52(68-61)34-23-35-66-71(62(5,6)7,50-30-19-11-20-31-50)51-32-21-12-22-33-51/h8-22,24-33,43-46,52-61H,23,34-42H2,1-7H3/t43-,44-,45-,46+,52+,53+,54-,55+,56-,57-,58+,59-,60+,61-/m0/s1.
What are the key properties of tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane?
tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane has a molecular weight of 981.40 g/mol, XLogP of 11.52, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[3-[(1R,3S,5S,7R,8S,10R,12S,14R,15S,16S,17R,19S,20S,21S)-5,15,16,21-tetramethyl-7,20-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-2,9,13,18-tetraoxatetracyclo[10.9.0.03,10.014,19]henicosan-17-yl]propoxy]silane is sourced from PubChem (CID 134931285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).