2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

C35H50O6Si — CID 58750338

IUPAC2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@H](C#CC(O)[C@H]1OC(C)(C)O[C@H]1CCOC(=O)C(C)(C)C)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H50O6Si/c1-25(21-22-29(36)31-30(39-35(9,10)40-31)23-24-38-32(37)33(3,4)5)26(2)41-42(34(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,25-26,29-31,36H,23-24H2,1-10H3/t25-,26-,29?,30+,31-/m1/s1
InChIKeyVVRZMIZNAOHMTB-GISFTZSQSA-N
MW594.87 g/mol
LogP5.45
Rot. Bonds9

About 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 58750338) has the molecular formula C35H50O6Si and a molecular weight of 594.87 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID58750338
Molecular FormulaC35H50O6Si
Molecular Weight594.87 g/mol
Exact Mass594.34
IUPAC Name2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@H](C#CC(O)[C@H]1OC(C)(C)O[C@H]1CCOC(=O)C(C)(C)C)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H50O6Si/c1-25(21-22-29(36)31-30(39-35(9,10)40-31)23-24-38-32(37)33(3,4)5)26(2)41-42(34(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,25-26,29-31,36H,23-24H2,1-10H3/t25-,26-,29?,30+,31-/m1/s1
InChIKeyVVRZMIZNAOHMTB-GISFTZSQSA-N
XLogP5.45
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956835
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde;(4R,5S)-1-[(4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hex-2-yn-1-ol;tert-butyl-[(2S,3R)-3-(methoxymethoxy)pent-4-yn-2-yl]oxy-diphenylsilane
CID 157071064
(4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 58750452
tert-butyl-[(3R,6R)-6-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylheptan-2-yl]oxy-diphenylsilane
CID 58304583
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol;[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate;(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 161406405
[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 90946570
2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(4R,5R)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 91087816
2-trimethylsilylethyl 2-[3-[(4S,5R)-5-[(5S)-4-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 91438934
tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane
CID 59466687
[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91491485

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (CID 58750338) is 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is C[C@H](C#CC(O)[C@H]1OC(C)(C)O[C@H]1CCOC(=O)C(C)(C)C)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is VVRZMIZNAOHMTB-GISFTZSQSA-N. The full InChI is InChI=1S/C35H50O6Si/c1-25(21-22-29(36)31-30(39-35(9,10)40-31)23-24-38-32(37)33(3,4)5)26(2)41-42(34(6,7)8,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,25-26,29-31,36H,23-24H2,1-10H3/t25-,26-,29?,30+,31-/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 594.87 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58750338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).