[(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate

C65H76O14Si — CID 10820033

About [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 10820033) has the molecular formula C65H76O14Si and a molecular weight of 1109.39 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 10820033
• Molecular Formula: C65H76O14Si
• Molecular Weight: 1109.39 g/mol
• Exact Mass: 1108.50
• IUPAC Name: [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C65H76O14Si/c1-63(2,3)80(50-35-21-11-22-36-50,51-37-23-12-24-38-51)74-45-53-55-57(79-65(69-6)40-26-25-39-64(65,68-5)78-55)59(61(67-4)75-53)77-62-58(72-43-48-31-17-9-18-32-48)56(71-42-47-29-15-8-16-30-47)54(70-41-46-27-13-7-14-28-46)52(76-62)44-73-60(66)49-33-19-10-20-34-49/h7-24,27-38,52-59,61-62H,25-26,39-45H2,1-6H3/t52-,53-,54-,55-,56+,57+,58+,59+,61+,62-,64+,65+/m1/s1
• InChIKey: LICCEXZOYGDLKW-LFEOHHNESA-N
• XLogP: 9.70
• TPSA: 137.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.39
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 10820033) is [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

The InChIKey is LICCEXZOYGDLKW-LFEOHHNESA-N. The full InChI is InChI=1S/C65H76O14Si/c1-63(2,3)80(50-35-21-11-22-36-50,51-37-23-12-24-38-51)74-45-53-55-57(79-65(69-6)40-26-25-39-64(65,68-5)78-55)59(61(67-4)75-53)77-62-58(72-43-48-31-17-9-18-32-48)56(71-42-47-29-15-8-16-30-47)54(70-41-46-27-13-7-14-28-46)52(76-62)44-73-60(66)49-33-19-10-20-34-49/h7-24,27-38,52-59,61-62H,25-26,39-45H2,1-6H3/t52-,53-,54-,55-,56+,57+,58+,59+,61+,62-,64+,65+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1109.39 g/mol, XLogP of 9.70, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10820033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).