(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol

C61H95F7O5Si3 — CID 11700917

About (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol

(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol (PubChem CID 11700917) has the molecular formula C61H95F7O5Si3 and a molecular weight of 1125.67 g/mol. Its IUPAC name is (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol.

Molecular Properties

• Compound Name: (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol
• PubChem CID: 11700917
• Molecular Formula: C61H95F7O5Si3
• Molecular Weight: 1125.67 g/mol
• Exact Mass: 1124.64
• IUPAC Name: (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol
• SMILES: CC(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(O[C@@H](C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CO)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C61H95F7O5Si3/c1-44(2)76(45(3)4,40-38-58(62,63)60(64,65)61(66,67)68)72-54(47(6)29-28-39-70-59(50-30-22-19-23-31-50,51-32-24-20-25-33-51)52-34-26-21-27-35-52)42-53(71-74(15,16)56(9,10)11)37-36-48(7)55(49(8)41-46(5)43-69)73-75(17,18)57(12,13)14/h19-37,44-49,53-55,69H,38-43H2,1-18H3/b29-28+,37-36-/t46-,47-,48+,49+,53-,54+,55+/m1/s1
• InChIKey: JSQQLBFAWYTADM-OIJQRRPTSA-N
• XLogP: 18.58
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.67
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol?

The IUPAC name of (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol (CID 11700917) is (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol.

What is the SMILES notation for (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol?

The canonical SMILES for (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol is CC(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)F)(O[C@@H](C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CO)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.

What is the InChIKey of (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol?

The InChIKey is JSQQLBFAWYTADM-OIJQRRPTSA-N. The full InChI is InChI=1S/C61H95F7O5Si3/c1-44(2)76(45(3)4,40-38-58(62,63)60(64,65)61(66,67)68)72-54(47(6)29-28-39-70-59(50-30-22-19-23-31-50,51-32-24-20-25-33-51)52-34-26-21-27-35-52)42-53(71-74(15,16)56(9,10)11)37-36-48(7)55(49(8)41-46(5)43-69)73-75(17,18)57(12,13)14/h19-37,44-49,53-55,69H,38-43H2,1-18H3/b29-28+,37-36-/t46-,47-,48+,49+,53-,54+,55+/m1/s1.

What are the key properties of (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol?

(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol has a molecular weight of 1125.67 g/mol, XLogP of 18.58, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol is sourced from PubChem (CID 11700917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).