[(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

C53H56O11S2 — CID 58747717

IUPAC[(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
SMILESO=S(=O)(O)O[C@@H]1[C-](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1C[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-50,52-53H,31-39H2,(H,54,55,56)/t46-,47-,48-,49+,50+,52-,53-,65?/m1/s1
InChIKeyYIDQCRNHXFZWIJ-APACOFSPSA-N
MW933.15 g/mol
LogP8.84
Rot. Bonds23

About [(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

[(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 (PubChem CID 58747717) has the molecular formula C53H56O11S2 and a molecular weight of 933.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58747717
Molecular FormulaC53H56O11S2
Molecular Weight933.15 g/mol
Exact Mass932.33
IUPAC Name[(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
SMILESO=S(=O)(O)O[C@@H]1[C-](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1C[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-50,52-53H,31-39H2,(H,54,55,56)/t46-,47-,48-,49+,50+,52-,53-,65?/m1/s1
InChIKeyYIDQCRNHXFZWIJ-APACOFSPSA-N
XLogP8.84
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.15
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
[(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
(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
[(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
[(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
[(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
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R)-2-[(1S)-2-hydroxy-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] hydrogen sulfate
CID 25208623
[(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
[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=S(=O)(O)O[C@@H]1[C-](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)O[C@@H]1C[S+]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is YIDQCRNHXFZWIJ-APACOFSPSA-N. The full InChI is InChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-50,52-53H,31-39H2,(H,54,55,56)/t46-,47-,48-,49+,50+,52-,53-,65?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 933.15 g/mol, XLogP of 8.84, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58747717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).