methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate

C63H60O8S — CID 11083587

IUPACmethyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@H](OCc2ccccc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C63H60O8S/c1-65-61(64)62(72-55-40-24-9-25-41-55)42-56(66-43-48-26-10-2-11-27-48)58(68-45-50-30-14-4-15-31-50)60(71-62)59(69-46-51-32-16-5-17-33-51)57(67-44-49-28-12-3-13-29-49)47-70-63(52-34-18-6-19-35-52,53-36-20-7-21-37-53)54-38-22-8-23-39-54/h2-41,56-60H,42-47H2,1H3/t56-,57+,58+,59+,60+,62+/m0/s1
InChIKeyITMJGDMEWMQMOY-RQAQEWPYSA-N
MW977.23 g/mol
LogP12.79
Rot. Bonds23

About methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 11083587) has the molecular formula C63H60O8S and a molecular weight of 977.23 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate
PubChem CID11083587
Molecular FormulaC63H60O8S
Molecular Weight977.23 g/mol
Exact Mass976.40
IUPAC Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@H](OCc2ccccc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C63H60O8S/c1-65-61(64)62(72-55-40-24-9-25-41-55)42-56(66-43-48-26-10-2-11-27-48)58(68-45-50-30-14-4-15-31-50)60(71-62)59(69-46-51-32-16-5-17-33-51)57(67-44-49-28-12-3-13-29-49)47-70-63(52-34-18-6-19-35-52,53-36-20-7-21-37-53)54-38-22-8-23-39-54/h2-41,56-60H,42-47H2,1H3/t56-,57+,58+,59+,60+,62+/m0/s1
InChIKeyITMJGDMEWMQMOY-RQAQEWPYSA-N
XLogP12.79
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.23
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one
CID 10653882
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
CID 11169676
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018
[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate
CID 11274688
p-Tolyl 2-O-levulinyl-3,4,6-tri-O-benzyl-1-thio-beta-D-galactopyranoside
CID 11388195
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 15705429

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate (CID 11083587) is methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@H](OCc2ccccc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is ITMJGDMEWMQMOY-RQAQEWPYSA-N. The full InChI is InChI=1S/C63H60O8S/c1-65-61(64)62(72-55-40-24-9-25-41-55)42-56(66-43-48-26-10-2-11-27-48)58(68-45-50-30-14-4-15-31-50)60(71-62)59(69-46-51-32-16-5-17-33-51)57(67-44-49-28-12-3-13-29-49)47-70-63(52-34-18-6-19-35-52,53-36-20-7-21-37-53)54-38-22-8-23-39-54/h2-41,56-60H,42-47H2,1H3/t56-,57+,58+,59+,60+,62+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 977.23 g/mol, XLogP of 12.79, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 11083587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).