tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane

C45H67O9PSSi — CID 14081648

IUPACtert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane
SMILESCOP(=O)(OC)C(C[C@@H]1C[C@H]([C@@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)SC
InChIInChI=1S/C45H67O9PSSi/c1-43(2,3)57(38-22-16-12-17-23-38,39-24-18-13-19-25-39)54-40(41-31-37(52-45(6,7)53-41)32-42(56-10)55(46,47-8)48-9)27-26-35-30-36(51-44(4,5)50-35)28-29-49-33-34-20-14-11-15-21-34/h11-25,35-37,40-42H,26-33H2,1-10H3/t35-,36+,37+,40-,41-,42?/m1/s1
InChIKeyGVSNCWNNIRAWQZ-GOMTZDPESA-N
MW843.15 g/mol
LogP9.70
Rot. Bonds19

About tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane

tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane (PubChem CID 14081648) has the molecular formula C45H67O9PSSi and a molecular weight of 843.15 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane
PubChem CID14081648
Molecular FormulaC45H67O9PSSi
Molecular Weight843.15 g/mol
Exact Mass842.40
IUPAC Nametert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane
SMILESCOP(=O)(OC)C(C[C@@H]1C[C@H]([C@@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)SC
InChIInChI=1S/C45H67O9PSSi/c1-43(2,3)57(38-22-16-12-17-23-38,39-24-18-13-19-25-39)54-40(41-31-37(52-45(6,7)53-41)32-42(56-10)55(46,47-8)48-9)27-26-35-30-36(51-44(4,5)50-35)28-29-49-33-34-20-14-11-15-21-34/h11-25,35-37,40-42H,26-33H2,1-10H3/t35-,36+,37+,40-,41-,42?/m1/s1
InChIKeyGVSNCWNNIRAWQZ-GOMTZDPESA-N
XLogP9.70
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.15
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[(1R,3S,5S,6S,8S,10S,11R,13R,14S)-8-ethylsulfanyl-10-(methoxymethoxy)-5,13-dimethyl-14-phenylmethoxy-13-(phenylmethoxymethyl)-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propoxy]-diphenylsilane
CID 44195618
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4,6-O-benzylidene-2-O-[(S)-2-(phenylthiomethyl) benzyl]-beta-D-glucopyranose
CID 45273853
tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 134831744
(2R,5R)-3-dimethoxyphosphoryl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 134833904
(2S,5R)-3-dimethoxyphosphoryl-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 134833905
(S)-[2-[[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 134970302
tert-butyl-[(1R)-1-[(4R,5R,6S)-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2,2-dimethoxyethoxy]-dimethylsilane
CID 135021154
tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)thio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786676
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]6-deoxy-Hex(?1-4)[Bn(-2)][Bn(-3)][Bn(-6)]Hex-SPh
CID 164668712
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)][Bn(-6)]Hex(?1-2)[TBDMS(-3)][TBDMS(-4)][Bn(-6)]Hex-SEt
CID 164668717
tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane
CID 10841062
Methyl 2-O-benzyl-6-O-[tert-butyl(diphenyl)silyl]-3,4-O-(1-methylethylidene)-1-thiohexopyranoside
CID 91699896

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane (CID 14081648) is tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane is COP(=O)(OC)C(C[C@@H]1C[C@H]([C@@H](CC[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)SC.
What is the InChIKey of tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
The InChIKey is GVSNCWNNIRAWQZ-GOMTZDPESA-N. The full InChI is InChI=1S/C45H67O9PSSi/c1-43(2,3)57(38-22-16-12-17-23-38,39-24-18-13-19-25-39)54-40(41-31-37(52-45(6,7)53-41)32-42(56-10)55(46,47-8)48-9)27-26-35-30-36(51-44(4,5)50-35)28-29-49-33-34-20-14-11-15-21-34/h11-25,35-37,40-42H,26-33H2,1-10H3/t35-,36+,37+,40-,41-,42?/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane has a molecular weight of 843.15 g/mol, XLogP of 9.70, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[(4R,6S)-6-(2-dimethoxyphosphoryl-2-methylsulfanylethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 14081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).