[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate

C47H74O8Si2 — CID 11061821

IUPAC[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
SMILESCCC1(CC)OC[C@H]([C@@H](OCc2ccccc2)[C@](C#CC(=O)CCC[C@@H](OC(=O)C(C)(C)C)[C@H](C)Cc2ccccc2)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)O1
InChIInChI=1S/C47H74O8Si2/c1-15-47(16-2)51-34-41(54-47)42(50-33-38-26-21-18-22-27-38)46(55-56(10,11)12,35-52-57(13,14)45(7,8)9)31-30-39(48)28-23-29-40(53-43(49)44(4,5)6)36(3)32-37-24-19-17-20-25-37/h17-22,24-27,36,40-42H,15-16,23,28-29,32-35H2,1-14H3/t36-,40-,41-,42-,46+/m1/s1
InChIKeyRJQYPZKPDRPQMA-NZNQLJQCSA-N
MW823.27 g/mol
LogP10.70
Rot. Bonds20

About [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate

[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate (PubChem CID 11061821) has the molecular formula C47H74O8Si2 and a molecular weight of 823.27 g/mol. Its IUPAC name is [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
PubChem CID11061821
Molecular FormulaC47H74O8Si2
Molecular Weight823.27 g/mol
Exact Mass822.49
IUPAC Name[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
SMILESCCC1(CC)OC[C@H]([C@@H](OCc2ccccc2)[C@](C#CC(=O)CCC[C@@H](OC(=O)C(C)(C)C)[C@H](C)Cc2ccccc2)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)O1
InChIInChI=1S/C47H74O8Si2/c1-15-47(16-2)51-34-41(54-47)42(50-33-38-26-21-18-22-27-38)46(55-56(10,11)12,35-52-57(13,14)45(7,8)9)31-30-39(48)28-23-29-40(53-43(49)44(4,5)6)36(3)32-37-24-19-17-20-25-37/h17-22,24-27,36,40-42H,15-16,23,28-29,32-35H2,1-14H3/t36-,40-,41-,42-,46+/m1/s1
InChIKeyRJQYPZKPDRPQMA-NZNQLJQCSA-N
XLogP10.70
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.27
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate (CID 11061821) is [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate is CCC1(CC)OC[C@H]([C@@H](OCc2ccccc2)[C@](C#CC(=O)CCC[C@@H](OC(=O)C(C)(C)C)[C@H](C)Cc2ccccc2)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C)O1.
What is the InChIKey of [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate?
The InChIKey is RJQYPZKPDRPQMA-NZNQLJQCSA-N. The full InChI is InChI=1S/C47H74O8Si2/c1-15-47(16-2)51-34-41(54-47)42(50-33-38-26-21-18-22-27-38)46(55-56(10,11)12,35-52-57(13,14)45(7,8)9)31-30-39(48)28-23-29-40(53-43(49)44(4,5)6)36(3)32-37-24-19-17-20-25-37/h17-22,24-27,36,40-42H,15-16,23,28-29,32-35H2,1-14H3/t36-,40-,41-,42-,46+/m1/s1.
What are the key properties of [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate?
[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate has a molecular weight of 823.27 g/mol, XLogP of 10.70, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11061821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).