[(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate

C46H85F3O9SSi2 — CID 10440843

About [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate

[(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 10440843) has the molecular formula C46H85F3O9SSi2 and a molecular weight of 927.41 g/mol. Its IUPAC name is [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate
• PubChem CID: 10440843
• Molecular Formula: C46H85F3O9SSi2
• Molecular Weight: 927.41 g/mol
• Exact Mass: 926.54
• IUPAC Name: [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate
• SMILES: C=C(OS(=O)(=O)C(F)(F)F)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C)O2
• InChI: InChI=1S/C46H85F3O9SSi2/c1-16-60(17-2,18-3)57-41(37(13)39(50)24-27-42(53-15)43(32(7)8)58-61(19-4,20-5)21-6)26-23-35(11)44-36(12)29-31-45(55-44)30-28-34(10)40(54-45)25-22-33(9)38(14)56-59(51,52)46(47,48)49/h24,27,32-37,40-44H,14,16-23,25-26,28-31H2,1-13,15H3/b27-24+/t33-,34+,35+,36-,37+,40-,41-,42-,43+,44-,45+/m0/s1
• InChIKey: GJOICRSFMRWINB-HFKJFWAMSA-N
• XLogP: 12.74
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.41
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate?

The IUPAC name of [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate (CID 10440843) is [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C)O2.

What is the InChIKey of [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate?

The InChIKey is GJOICRSFMRWINB-HFKJFWAMSA-N. The full InChI is InChI=1S/C46H85F3O9SSi2/c1-16-60(17-2,18-3)57-41(37(13)39(50)24-27-42(53-15)43(32(7)8)58-61(19-4,20-5)21-6)26-23-35(11)44-36(12)29-31-45(55-44)30-28-34(10)40(54-45)25-22-33(9)38(14)56-59(51,52)46(47,48)49/h24,27,32-37,40-44H,14,16-23,25-26,28-31H2,1-13,15H3/b27-24+/t33-,34+,35+,36-,37+,40-,41-,42-,43+,44-,45+/m0/s1.

What are the key properties of [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate?

[(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 927.41 g/mol, XLogP of 12.74, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-[(2S,3S,6R,8S,9R)-2-[(E,2R,5S,6S,10S,11R)-10-methoxy-6,12-dimethyl-7-oxo-5,11-bis(triethylsilyloxy)tridec-8-en-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpent-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).