tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane

C45H62O3S2Si2 — CID 10887222

IUPACtert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane
SMILESC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C1SCCCS1
InChIInChI=1S/C45H62O3S2Si2/c1-35(33-46-34-37-23-14-10-15-24-37)41(47-51(8,9)44(3,4)5)36(2)42(45(6,7)43-49-31-22-32-50-43)48-52(38-25-16-11-17-26-38,39-27-18-12-19-28-39)40-29-20-13-21-30-40/h10-21,23-30,35-36,41-43H,22,31-34H2,1-9H3/t35-,36+,41-,42+/m0/s1
InChIKeyWRKRCXRWIZLYTD-YJLOWYJOSA-N
MW771.29 g/mol
LogP10.14
Rot. Bonds16

About tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane (PubChem CID 10887222) has the molecular formula C45H62O3S2Si2 and a molecular weight of 771.29 g/mol. Its IUPAC name is tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane
PubChem CID10887222
Molecular FormulaC45H62O3S2Si2
Molecular Weight771.29 g/mol
Exact Mass770.37
IUPAC Nametert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane
SMILESC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C1SCCCS1
InChIInChI=1S/C45H62O3S2Si2/c1-35(33-46-34-37-23-14-10-15-24-37)41(47-51(8,9)44(3,4)5)36(2)42(45(6,7)43-49-31-22-32-50-43)48-52(38-25-16-11-17-26-38,39-27-18-12-19-28-39)40-29-20-13-21-30-40/h10-21,23-30,35-36,41-43H,22,31-34H2,1-9H3/t35-,36+,41-,42+/m0/s1
InChIKeyWRKRCXRWIZLYTD-YJLOWYJOSA-N
XLogP10.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.29
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 563132
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CID 11050171
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
2,3,4,6-tetra-O-benzyl-beta-D-glucopyranosyl ethyldithiocarbonate
CID 10963304
Ethyl 2,3,4,6-tetra-O-benzyl-1-thio-beta-D-glucopyranoside
CID 11017360
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
(2R,3R)-3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 11104622
Ctk8G0877
CID 11731463
(2R,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11734593
3-[2-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-1-trityloxybutan-2-ol
CID 11735299
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-6-phenylmethoxyhexan-2-ol
CID 11813902
Methyl 2,3,4,6-tetra-O-benzyl-b-D-thiogalactopyranoside
CID 13991647

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane (CID 10887222) is tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane is C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1)[C@@H](O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C1SCCCS1.
What is the InChIKey of tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane?
The InChIKey is WRKRCXRWIZLYTD-YJLOWYJOSA-N. The full InChI is InChI=1S/C45H62O3S2Si2/c1-35(33-46-34-37-23-14-10-15-24-37)41(47-51(8,9)44(3,4)5)36(2)42(45(6,7)43-49-31-22-32-50-43)48-52(38-25-16-11-17-26-38,39-27-18-12-19-28-39)40-29-20-13-21-30-40/h10-21,23-30,35-36,41-43H,22,31-34H2,1-9H3/t35-,36+,41-,42+/m0/s1.
What are the key properties of tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane has a molecular weight of 771.29 g/mol, XLogP of 10.14, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S,4R,5R)-6-(1,3-dithian-2-yl)-2,4,6-trimethyl-1-phenylmethoxy-5-triphenylsilyloxyheptan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 10887222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).