[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate

C23H40O8SSi — CID 154709459

IUPAC[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)O[C@]3([C@@H]2CC3(C)C)[C@@H](O)[C@H](OS(C)(=O)=O)/C(C)=C\[C@H]1OC
InChIInChI=1S/C23H40O8SSi/c1-9-33(10-2,11-3)31-19-16(28-7)12-14(4)18(30-32(8,26)27)20(24)23-15(13-22(23,5)6)17(19)21(25)29-23/h12,15-20,24H,9-11,13H2,1-8H3/b14-12-/t15-,16-,17+,18-,19+,20+,23-/m1/s1
InChIKeyYHOIZOMTOMDFRW-YVHCZDOOSA-N
MW504.72 g/mol
LogP3.02
Rot. Bonds8

About [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate

[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate (PubChem CID 154709459) has the molecular formula C23H40O8SSi and a molecular weight of 504.72 g/mol. Its IUPAC name is [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate
PubChem CID154709459
Molecular FormulaC23H40O8SSi
Molecular Weight504.72 g/mol
Exact Mass504.22
IUPAC Name[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)O[C@]3([C@@H]2CC3(C)C)[C@@H](O)[C@H](OS(C)(=O)=O)/C(C)=C\[C@H]1OC
InChIInChI=1S/C23H40O8SSi/c1-9-33(10-2,11-3)31-19-16(28-7)12-14(4)18(30-32(8,26)27)20(24)23-15(13-22(23,5)6)17(19)21(25)29-23/h12,15-20,24H,9-11,13H2,1-8H3/b14-12-/t15-,16-,17+,18-,19+,20+,23-/m1/s1
InChIKeyYHOIZOMTOMDFRW-YVHCZDOOSA-N
XLogP3.02
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate?
The IUPAC name of [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate (CID 154709459) is [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate.
What is the SMILES notation for [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate?
The canonical SMILES for [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate is CC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)O[C@]3([C@@H]2CC3(C)C)[C@@H](O)[C@H](OS(C)(=O)=O)/C(C)=C\[C@H]1OC.
What is the InChIKey of [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate?
The InChIKey is YHOIZOMTOMDFRW-YVHCZDOOSA-N. The full InChI is InChI=1S/C23H40O8SSi/c1-9-33(10-2,11-3)31-19-16(28-7)12-14(4)18(30-32(8,26)27)20(24)23-15(13-22(23,5)6)17(19)21(25)29-23/h12,15-20,24H,9-11,13H2,1-8H3/b14-12-/t15-,16-,17+,18-,19+,20+,23-/m1/s1.
What are the key properties of [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate?
[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate has a molecular weight of 504.72 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate is sourced from PubChem (CID 154709459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).