[(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate

C45H60O6Si — CID 135756013

IUPAC[(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
SMILESCC[C@@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C45H60O6Si/c1-9-31-17-16-22-40(51-52(45(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34)29(2)42(47)39-27-37-35(38(39)28-41(46)49-31)24-23-30-25-32(26-36(30)37)50-43(48)44(3,4)5/h10-15,18-21,23-24,27,29-32,35-38,40H,9,16-17,22,25-26,28H2,1-8H3/t29-,30+,31+,32+,35+,36+,37+,38-,40-/m0/s1
InChIKeyGSUMYHOHGJVQNK-USEHDOGRSA-N
MW725.06 g/mol
LogP8.38
Rot. Bonds6

About [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate

[(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate (PubChem CID 135756013) has the molecular formula C45H60O6Si and a molecular weight of 725.06 g/mol. Its IUPAC name is [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
PubChem CID135756013
Molecular FormulaC45H60O6Si
Molecular Weight725.06 g/mol
Exact Mass724.42
IUPAC Name[(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
SMILESCC[C@@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C45H60O6Si/c1-9-31-17-16-22-40(51-52(45(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34)29(2)42(47)39-27-37-35(38(39)28-41(46)49-31)24-23-30-25-32(26-36(30)37)50-43(48)44(3,4)5/h10-15,18-21,23-24,27,29-32,35-38,40H,9,16-17,22,25-26,28H2,1-8H3/t29-,30+,31+,32+,35+,36+,37+,38-,40-/m0/s1
InChIKeyGSUMYHOHGJVQNK-USEHDOGRSA-N
XLogP8.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate (CID 135756013) is [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate is CC[C@@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](OC(=O)C(C)(C)C)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
The InChIKey is GSUMYHOHGJVQNK-USEHDOGRSA-N. The full InChI is InChI=1S/C45H60O6Si/c1-9-31-17-16-22-40(51-52(45(6,7)8,33-18-12-10-13-19-33)34-20-14-11-15-21-34)29(2)42(47)39-27-37-35(38(39)28-41(46)49-31)24-23-30-25-32(26-36(30)37)50-43(48)44(3,4)5/h10-15,18-21,23-24,27,29-32,35-38,40H,9,16-17,22,25-26,28H2,1-8H3/t29-,30+,31+,32+,35+,36+,37+,38-,40-/m0/s1.
What are the key properties of [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate?
[(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate has a molecular weight of 725.06 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,9R,10S,14S,15S,19R)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135756013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).