[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate

C31H49F3O8SSi — CID 11093595

IUPAC[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(C)(O[S@@](=O)C(F)(F)F)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C31H49F3O8SSi/c1-11-44(12-2,13-3)41-19-17-30-24(37-25(35)40-30)22-28(9,15-14-16-29(22,10)42-43(36)31(32,33)34)23-21(38-27(7,8)39-23)20(18(19)4)26(30,5)6/h19,21-24H,11-17H2,1-10H3/t19-,21+,22-,23-,24-,28+,29?,30+,43+/m0/s1
InChIKeyHSAUGNPCMHKSEK-VEIZHPJKSA-N
MW666.87 g/mol
LogP7.70
Rot. Bonds7

About [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate

[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate (PubChem CID 11093595) has the molecular formula C31H49F3O8SSi and a molecular weight of 666.87 g/mol. Its IUPAC name is [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate.

Molecular Properties

Compound Name[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate
PubChem CID11093595
Molecular FormulaC31H49F3O8SSi
Molecular Weight666.87 g/mol
Exact Mass666.29
IUPAC Name[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(C)(O[S@@](=O)C(F)(F)F)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C31H49F3O8SSi/c1-11-44(12-2,13-3)41-19-17-30-24(37-25(35)40-30)22-28(9,15-14-16-29(22,10)42-43(36)31(32,33)34)23-21(38-27(7,8)39-23)20(18(19)4)26(30,5)6/h19,21-24H,11-17H2,1-10H3/t19-,21+,22-,23-,24-,28+,29?,30+,43+/m0/s1
InChIKeyHSAUGNPCMHKSEK-VEIZHPJKSA-N
XLogP7.70
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate?
The IUPAC name of [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate (CID 11093595) is [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate.
What is the SMILES notation for [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate?
The canonical SMILES for [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(C)(O[S@@](=O)C(F)(F)F)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C.
What is the InChIKey of [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate?
The InChIKey is HSAUGNPCMHKSEK-VEIZHPJKSA-N. The full InChI is InChI=1S/C31H49F3O8SSi/c1-11-44(12-2,13-3)41-19-17-30-24(37-25(35)40-30)22-28(9,15-14-16-29(22,10)42-43(36)31(32,33)34)23-21(38-27(7,8)39-23)20(18(19)4)26(30,5)6/h19,21-24H,11-17H2,1-10H3/t19-,21+,22-,23-,24-,28+,29?,30+,43+/m0/s1.
What are the key properties of [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate?
[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate has a molecular weight of 666.87 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate is sourced from PubChem (CID 11093595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).