[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate

C45H49O10S2+ — CID 59994421

IUPAC[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1COC(c2ccccc2)O[C@H]1C[S+]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C45H48O10S2/c46-57(47,48)55-39-30-53-45(38-24-14-5-15-25-38)54-40(39)32-56-33-41(50-27-35-18-8-2-9-19-35)43(51-28-36-20-10-3-11-21-36)44(52-29-37-22-12-4-13-23-37)42(56)31-49-26-34-16-6-1-7-17-34/h1-25,39-45H,26-33H2/p+1/t39-,40+,41+,42-,43-,44-,45?,56?/m1/s1
InChIKeyFLMCQGVIOOIIMD-ILHACMSDSA-O
MW814.01 g/mol
LogP7.26
Rot. Bonds18

About [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate

[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 59994421) has the molecular formula C45H49O10S2+ and a molecular weight of 814.01 g/mol. Its IUPAC name is [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID59994421
Molecular FormulaC45H49O10S2+
Molecular Weight814.01 g/mol
Exact Mass813.28
IUPAC Name[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1COC(c2ccccc2)O[C@H]1C[S+]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C45H48O10S2/c46-57(47,48)55-39-30-53-45(38-24-14-5-15-25-38)54-40(39)32-56-33-41(50-27-35-18-8-2-9-19-35)43(51-28-36-20-10-3-11-21-36)44(52-29-37-22-12-4-13-23-37)42(56)31-49-26-34-16-6-1-7-17-34/h1-25,39-45H,26-33H2/p+1/t39-,40+,41+,42-,43-,44-,45?,56?/m1/s1
InChIKeyFLMCQGVIOOIIMD-ILHACMSDSA-O
XLogP7.26
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate with MolForge

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Related Compounds

[(4S)-4-[[(2S,3S,4S,5R)-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 58747698
[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994431
[(4S,5S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994419
dimethyl 2-[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-sulfooxy-1,3-dioxan-2-yl]propanedioate
CID 140834553
[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 140510010
[(2S,3R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)-2,3,5,6-tetrahydropyran-4-id-3-yl] hydrogen sulfate
CID 58747717
[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate
CID 11557030
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534
(2R,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-5-methyl-4-phenylmethoxyoxolane-3-sulfonoperoxoate
CID 59994413
[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 134881901
[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
CID 140834550
[(2S,3S,4S,5R)-4,5,6-tribenzoyloxy-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]oxan-3-yl] benzoate
CID 102434071

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate (CID 59994421) is [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]1COC(c2ccccc2)O[C@H]1C[S+]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is FLMCQGVIOOIIMD-ILHACMSDSA-O. The full InChI is InChI=1S/C45H48O10S2/c46-57(47,48)55-39-30-53-45(38-24-14-5-15-25-38)54-40(39)32-56-33-41(50-27-35-18-8-2-9-19-35)43(51-28-36-20-10-3-11-21-36)44(52-29-37-22-12-4-13-23-37)42(56)31-49-26-34-16-6-1-7-17-34/h1-25,39-45H,26-33H2/p+1/t39-,40+,41+,42-,43-,44-,45?,56?/m1/s1.
What are the key properties of [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 814.01 g/mol, XLogP of 7.26, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 59994421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).