[(E,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-en-3-yl] 2,2-dimethylpropanoate

C47H76O8Si2 — CID 10876580

IUPAC[(E,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-en-3-yl] 2,2-dimethylpropanoate
SMILESCCC1(CC)OC[C@H]([C@@H](OCc2ccccc2)[C@](/C=C/C(=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/C47H76O8Si2/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/h17-22,24-27,30-31,36,40-42H,15-16,23,28-29,32-35H2,1-14H3/b31-30+/t36-,40-,41-,42-,46+/m1/s1
InChIKeyFXYFTHCYCZVLLV-SNYRORRISA-N
MW825.29 g/mol
LogP11.25
Rot. Bonds22

About [(E,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-en-3-yl] 2,2-dimethylpropanoate

[(E,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-en-3-yl] 2,2-dimethylpropanoate (PubChem CID 10876580) has the molecular formula C47H76O8Si2 and a molecular weight of 825.29 g/mol. Its IUPAC name is [(E,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-en-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,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-en-3-yl] 2,2-dimethylpropanoate
PubChem CID10876580
Molecular FormulaC47H76O8Si2
Molecular Weight825.29 g/mol
Exact Mass824.51
IUPAC Name[(E,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-en-3-yl] 2,2-dimethylpropanoate
SMILESCCC1(CC)OC[C@H]([C@@H](OCc2ccccc2)[C@](/C=C/C(=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/C47H76O8Si2/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/h17-22,24-27,30-31,36,40-42H,15-16,23,28-29,32-35H2,1-14H3/b31-30+/t36-,40-,41-,42-,46+/m1/s1
InChIKeyFXYFTHCYCZVLLV-SNYRORRISA-N
XLogP11.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.29
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,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-en-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,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-en-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,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-en-3-yl] 2,2-dimethylpropanoate (CID 10876580) is [(E,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-en-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,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-en-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,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-en-3-yl] 2,2-dimethylpropanoate is CCC1(CC)OC[C@H]([C@@H](OCc2ccccc2)[C@](/C=C/C(=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 [(E,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-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is FXYFTHCYCZVLLV-SNYRORRISA-N. The full InChI is InChI=1S/C47H76O8Si2/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/h17-22,24-27,30-31,36,40-42H,15-16,23,28-29,32-35H2,1-14H3/b31-30+/t36-,40-,41-,42-,46+/m1/s1.
What are the key properties of [(E,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-en-3-yl] 2,2-dimethylpropanoate?
[(E,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-en-3-yl] 2,2-dimethylpropanoate has a molecular weight of 825.29 g/mol, XLogP of 11.25, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,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-en-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10876580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).