[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate

C47H64O9Si — CID 10747924

IUPAC[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc([C@H]2OC[C@H](COC(=O)C(C)(C)C)[C@H]([C@H](COC(=O)C(C)(C)C)C(=O)/C(C)=C/[C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C47H64O9Si/c1-32(28-55-57(47(9,10)11,37-19-15-13-16-20-37)38-21-17-14-18-22-38)27-33(2)40(48)39(31-54-44(50)46(6,7)8)41-35(30-53-43(49)45(3,4)5)29-52-42(56-41)34-23-25-36(51-12)26-24-34/h13-27,32,35,39,41-42H,28-31H2,1-12H3/b33-27+/t32-,35-,39-,41-,42+/m1/s1
InChIKeyKJXFIHLBGFMQIP-HAURYGENSA-N
MW801.11 g/mol
LogP8.25
Rot. Bonds15

About [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate

[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10747924) has the molecular formula C47H64O9Si and a molecular weight of 801.11 g/mol. Its IUPAC name is [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID10747924
Molecular FormulaC47H64O9Si
Molecular Weight801.11 g/mol
Exact Mass800.43
IUPAC Name[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc([C@H]2OC[C@H](COC(=O)C(C)(C)C)[C@H]([C@H](COC(=O)C(C)(C)C)C(=O)/C(C)=C/[C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C47H64O9Si/c1-32(28-55-57(47(9,10)11,37-19-15-13-16-20-37)38-21-17-14-18-22-38)27-33(2)40(48)39(31-54-44(50)46(6,7)8)41-35(30-53-43(49)45(3,4)5)29-52-42(56-41)34-23-25-36(51-12)26-24-34/h13-27,32,35,39,41-42H,28-31H2,1-12H3/b33-27+/t32-,35-,39-,41-,42+/m1/s1
InChIKeyKJXFIHLBGFMQIP-HAURYGENSA-N
XLogP8.25
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.11
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
CID 10876568
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
CID 52937203
[(Z)-4-bromo-4-fluoro-2-methylbut-3-enoxy]-tert-butyl-diphenylsilane
CID 23237174
(4S)-3-[(E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101174119
[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
CID 11445384
(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
CID 16726667
(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 57089287
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
CID 11251170
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
[(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
CID 100966681
[(Z,2S)-4-(bromomethyl)-2-methylhex-3-enoxy]-tert-butyl-diphenylsilane
CID 11374218
tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
CID 142503970

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate (CID 10747924) is [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate is COc1ccc([C@H]2OC[C@H](COC(=O)C(C)(C)C)[C@H]([C@H](COC(=O)C(C)(C)C)C(=O)/C(C)=C/[C@@H](C)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1.
What is the InChIKey of [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KJXFIHLBGFMQIP-HAURYGENSA-N. The full InChI is InChI=1S/C47H64O9Si/c1-32(28-55-57(47(9,10)11,37-19-15-13-16-20-37)38-21-17-14-18-22-38)27-33(2)40(48)39(31-54-44(50)46(6,7)8)41-35(30-53-43(49)45(3,4)5)29-52-42(56-41)34-23-25-36(51-12)26-24-34/h13-27,32,35,39,41-42H,28-31H2,1-12H3/b33-27+/t32-,35-,39-,41-,42+/m1/s1.
What are the key properties of [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate?
[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 801.11 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10747924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).