2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate

C52H76O10Si2 — CID 122217550

IUPAC2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate
SMILESC=C(COC(=O)OC1=CO[C@@H]2C[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4C[C@@]3(C)O[C@H]2C=C1)C[C@H]1C[C@H](C)[C@H]([C@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C52H76O10Si2/c1-35(28-39-29-37(3)47(58-39)36(2)26-27-56-63(49(4,5)6,40-20-16-14-17-21-40)41-22-18-15-19-23-41)32-55-48(53)59-38-24-25-42-43(54-33-38)30-46-52(13,61-42)31-44-45(60-46)34-57-64(62-44,50(7,8)9)51(10,11)12/h14-25,33,36-37,39,42-47H,1,26-32,34H2,2-13H3/t36-,37+,39+,42+,43-,44+,45-,46+,47+,52-/m1/s1
InChIKeyMABJFMCRFJHLKC-FYTQFASFSA-N
MW917.34 g/mol
LogP10.44
Rot. Bonds12

About 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate

2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate (PubChem CID 122217550) has the molecular formula C52H76O10Si2 and a molecular weight of 917.34 g/mol. Its IUPAC name is 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate.

Molecular Properties

Compound Name2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate
PubChem CID122217550
Molecular FormulaC52H76O10Si2
Molecular Weight917.34 g/mol
Exact Mass916.50
IUPAC Name2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate
SMILESC=C(COC(=O)OC1=CO[C@@H]2C[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4C[C@@]3(C)O[C@H]2C=C1)C[C@H]1C[C@H](C)[C@H]([C@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C52H76O10Si2/c1-35(28-39-29-37(3)47(58-39)36(2)26-27-56-63(49(4,5)6,40-20-16-14-17-21-40)41-22-18-15-19-23-41)32-55-48(53)59-38-24-25-42-43(54-33-38)30-46-52(13,61-42)31-44-45(60-46)34-57-64(62-44,50(7,8)9)51(10,11)12/h14-25,33,36-37,39,42-47H,1,26-32,34H2,2-13H3/t36-,37+,39+,42+,43-,44+,45-,46+,47+,52-/m1/s1
InChIKeyMABJFMCRFJHLKC-FYTQFASFSA-N
XLogP10.44
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.34
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate?
The IUPAC name of 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate (CID 122217550) is 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate.
What is the SMILES notation for 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate?
The canonical SMILES for 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate is C=C(COC(=O)OC1=CO[C@@H]2C[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4C[C@@]3(C)O[C@H]2C=C1)C[C@H]1C[C@H](C)[C@H]([C@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate?
The InChIKey is MABJFMCRFJHLKC-FYTQFASFSA-N. The full InChI is InChI=1S/C52H76O10Si2/c1-35(28-39-29-37(3)47(58-39)36(2)26-27-56-63(49(4,5)6,40-20-16-14-17-21-40)41-22-18-15-19-23-41)32-55-48(53)59-38-24-25-42-43(54-33-38)30-46-52(13,61-42)31-44-45(60-46)34-57-64(62-44,50(7,8)9)51(10,11)12/h14-25,33,36-37,39,42-47H,1,26-32,34H2,2-13H3/t36-,37+,39+,42+,43-,44+,45-,46+,47+,52-/m1/s1.
What are the key properties of 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate?
2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate has a molecular weight of 917.34 g/mol, XLogP of 10.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate is sourced from PubChem (CID 122217550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).