tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

C62H100O9S2Si3 — CID 11007686

About tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (PubChem CID 11007686) has the molecular formula C62H100O9S2Si3 and a molecular weight of 1137.86 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
• PubChem CID: 11007686
• Molecular Formula: C62H100O9S2Si3
• Molecular Weight: 1137.86 g/mol
• Exact Mass: 1136.61
• IUPAC Name: tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
• SMILES: CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1/C=C\C[C@]1(C)O[C@@H]2C[C@@H]3OCC=C(C)[C@@]3(C)O[C@@]2(C)C[C@H]1O[Si](C)(C)C
• InChI: InChI=1S/C62H100O9S2Si3/c1-19-72-62(73-20-2)42-49-48(66-50(62)34-27-36-58(10)55(69-74(14,15)16)43-59(11)51(68-58)41-52-60(12,71-59)44(3)35-38-63-52)40-53-61(13,67-49)54(70-75(17,18)56(4,5)6)39-45(65-53)29-28-37-64-76(57(7,8)9,46-30-23-21-24-31-46)47-32-25-22-26-33-47/h21-27,30-35,45,48-55H,19-20,28-29,36-43H2,1-18H3/b34-27-/t45-,48+,49-,50-,51-,52+,53-,54+,55-,58+,59+,60-,61-/m1/s1
• InChIKey: ZIRFFMNVRAIKFL-VPIIMRJDSA-N
• XLogP: 13.80
• TPSA: 83.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.86
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane (CID 11007686) is tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1/C=C\C[C@]1(C)O[C@@H]2C[C@@H]3OCC=C(C)[C@@]3(C)O[C@@]2(C)C[C@H]1O[Si](C)(C)C.

What is the InChIKey of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?

The InChIKey is ZIRFFMNVRAIKFL-VPIIMRJDSA-N. The full InChI is InChI=1S/C62H100O9S2Si3/c1-19-72-62(73-20-2)42-49-48(66-50(62)34-27-36-58(10)55(69-74(14,15)16)43-59(11)51(68-58)41-52-60(12,71-59)44(3)35-38-63-52)40-53-61(13,67-49)54(70-75(17,18)56(4,5)6)39-45(65-53)29-28-37-64-76(57(7,8)9,46-30-23-21-24-31-46)47-32-25-22-26-33-47/h21-27,30-35,45,48-55H,19-20,28-29,36-43H2,1-18H3/b34-27-/t45-,48+,49-,50-,51-,52+,53-,54+,55-,58+,59+,60-,61-/m1/s1.

What are the key properties of tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane?

tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane has a molecular weight of 1137.86 g/mol, XLogP of 13.80, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-3-methyl-12-[(Z)-3-[(1R,3S,5R,6S,8R,10S)-1,3,6,14-tetramethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]prop-1-enyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 11007686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).