[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane

C50H49O2PS — CID 46209815

IUPAC[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane
SMILESc1ccc([C@@H](SC23CC4CC(CC(C4)C2)C3)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H49O2PS/c1-7-19-41(20-8-1)48(54-49-34-38-31-39(35-49)33-40(32-38)36-49)47(52-53(45-27-15-5-16-28-45)46-29-17-6-18-30-46)37-51-50(42-21-9-2-10-22-42,43-23-11-3-12-24-43)44-25-13-4-14-26-44/h1-30,38-40,47-48H,31-37H2/t38?,39?,40?,47-,48-,49?/m1/s1
InChIKeyGKHHRCAMWQFZEK-CJTIHOGPSA-N
MW744.98 g/mol
LogP11.87
Rot. Bonds14

About [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane

[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane (PubChem CID 46209815) has the molecular formula C50H49O2PS and a molecular weight of 744.98 g/mol. Its IUPAC name is [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane.

Molecular Properties

Compound Name[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane
PubChem CID46209815
Molecular FormulaC50H49O2PS
Molecular Weight744.98 g/mol
Exact Mass744.32
IUPAC Name[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane
SMILESc1ccc([C@@H](SC23CC4CC(CC(C4)C2)C3)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H49O2PS/c1-7-19-41(20-8-1)48(54-49-34-38-31-39(35-49)33-40(32-38)36-49)47(52-53(45-27-15-5-16-28-45)46-29-17-6-18-30-46)37-51-50(42-21-9-2-10-22-42,43-23-11-3-12-24-43)44-25-13-4-14-26-44/h1-30,38-40,47-48H,31-37H2/t38?,39?,40?,47-,48-,49?/m1/s1
InChIKeyGKHHRCAMWQFZEK-CJTIHOGPSA-N
XLogP11.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-ol
CID 46209681
1-(2-trityloxybut-3-enyl)adamantane
CID 163614947
3-(trityloxymethyl)cyclobutan-1-ol
CID 14796870
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
[[(2S)-2-methoxypent-4-ynoxy]-diphenylmethyl]benzene
CID 12026980
(2S,4S,5R)-5-(trityloxymethyl)oxolane-2,4-diol
CID 171126516
(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-ol
CID 178184681
(2S,3R,4R)-2,3,4-trimethoxy-5-trityloxypentanal
CID 101467862
(5R)-3,3-difluoro-5-(trityloxymethyl)oxolan-2-ol
CID 123952191
[diphenyl-[(2R,3R,4R,5R)-2,3,4,5-tetrabutoxy-6-trityloxyhexoxy]methyl]benzene
CID 90296827
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 135009925
(1R)-1-(1-adamantyl)-1-phenylethanol
CID 7116226

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane?
The IUPAC name of [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane (CID 46209815) is [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane.
What is the SMILES notation for [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane?
The canonical SMILES for [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane is c1ccc([C@@H](SC23CC4CC(CC(C4)C2)C3)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OP(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane?
The InChIKey is GKHHRCAMWQFZEK-CJTIHOGPSA-N. The full InChI is InChI=1S/C50H49O2PS/c1-7-19-41(20-8-1)48(54-49-34-38-31-39(35-49)33-40(32-38)36-49)47(52-53(45-27-15-5-16-28-45)46-29-17-6-18-30-46)37-51-50(42-21-9-2-10-22-42,43-23-11-3-12-24-43)44-25-13-4-14-26-44/h1-30,38-40,47-48H,31-37H2/t38?,39?,40?,47-,48-,49?/m1/s1.
What are the key properties of [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane?
[(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane has a molecular weight of 744.98 g/mol, XLogP of 11.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(1-adamantylsulfanyl)-1-phenyl-3-trityloxypropan-2-yl]oxy-diphenylphosphane is sourced from PubChem (CID 46209815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).