methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate

C38H66O10Si2 — CID 54696010

IUPACmethyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@]2(C)[C@@H](OCC(C)OC)CC(C(=O)OC)=C(O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C38H66O10Si2/c1-16-50(17-2,18-3)48-27-20-37(11)28(44-22-23(4)42-12)19-25(33(40)43-13)31(39)30(37)32-38(46-34(41)45-32)21-26(24(5)29(27)36(38,9)10)47-49(14,15)35(6,7)8/h23,26-28,30,32,39H,16-22H2,1-15H3/t23?,26-,27+,28-,30-,32-,37+,38+/m0/s1
InChIKeyZHCJXVHPABJZCF-VBFQQWJESA-N
MW739.11 g/mol
LogP8.62
Rot. Bonds12

About methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate

methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate (PubChem CID 54696010) has the molecular formula C38H66O10Si2 and a molecular weight of 739.11 g/mol. Its IUPAC name is methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate
PubChem CID54696010
Molecular FormulaC38H66O10Si2
Molecular Weight739.11 g/mol
Exact Mass738.42
IUPAC Namemethyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@]2(C)[C@@H](OCC(C)OC)CC(C(=O)OC)=C(O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C38H66O10Si2/c1-16-50(17-2,18-3)48-27-20-37(11)28(44-22-23(4)42-12)19-25(33(40)43-13)31(39)30(37)32-38(46-34(41)45-32)21-26(24(5)29(27)36(38,9)10)47-49(14,15)35(6,7)8/h23,26-28,30,32,39H,16-22H2,1-15H3/t23?,26-,27+,28-,30-,32-,37+,38+/m0/s1
InChIKeyZHCJXVHPABJZCF-VBFQQWJESA-N
XLogP8.62
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.11
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate?
The IUPAC name of methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate (CID 54696010) is methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate?
The canonical SMILES for methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate is CC[Si](CC)(CC)O[C@@H]1C[C@]2(C)[C@@H](OCC(C)OC)CC(C(=O)OC)=C(O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C.
What is the InChIKey of methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate?
The InChIKey is ZHCJXVHPABJZCF-VBFQQWJESA-N. The full InChI is InChI=1S/C38H66O10Si2/c1-16-50(17-2,18-3)48-27-20-37(11)28(44-22-23(4)42-12)19-25(33(40)43-13)31(39)30(37)32-38(46-34(41)45-32)21-26(24(5)29(27)36(38,9)10)47-49(14,15)35(6,7)8/h23,26-28,30,32,39H,16-22H2,1-15H3/t23?,26-,27+,28-,30-,32-,37+,38+/m0/s1.
What are the key properties of methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate?
methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate has a molecular weight of 739.11 g/mol, XLogP of 8.62, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R,10S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxypropoxy)-11,15,18,18-tetramethyl-3-oxo-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-diene-8-carboxylate is sourced from PubChem (CID 54696010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).