(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

C39H44O9S2 — CID 59994413

IUPAC(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
SMILESC[C@H]1O[C@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H](S(=O)(=O)O[O-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H44O9S2/c1-29-37(45-24-32-18-10-4-11-19-32)39(50(41,42)48-40)35(47-29)28-49-27-34(44-23-31-16-8-3-9-17-31)38(46-25-33-20-12-5-13-21-33)36(49)26-43-22-30-14-6-2-7-15-30/h2-21,29,34-39H,22-28H2,1H3/t29-,34-,35-,36-,37-,38+,39-,49?/m1/s1
InChIKeyAFEGVHPCOGFQFO-WBYZFHAGSA-N
MW720.91 g/mol
LogP4.74
Rot. Bonds17

About (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

(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 (PubChem CID 59994413) has the molecular formula C39H44O9S2 and a molecular weight of 720.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59994413
Molecular FormulaC39H44O9S2
Molecular Weight720.91 g/mol
Exact Mass720.24
IUPAC Name(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
SMILESC[C@H]1O[C@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H](S(=O)(=O)O[O-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C39H44O9S2/c1-29-37(45-24-32-18-10-4-11-19-32)39(50(41,42)48-40)35(47-29)28-49-27-34(44-23-31-16-8-3-9-17-31)38(46-25-33-20-12-5-13-21-33)36(49)26-43-22-30-14-6-2-7-15-30/h2-21,29,34-39H,22-28H2,1H3/t29-,34-,35-,36-,37-,38+,39-,49?/m1/s1
InChIKeyAFEGVHPCOGFQFO-WBYZFHAGSA-N
XLogP4.74
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.91
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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-[[(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
[(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
[(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
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,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 102092355
dibenzyl 3-[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]propyl phosphate
CID 58990952
2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
[(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,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@H](C[S+]2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2COCc2ccccc2)[C@@H](S(=O)(=O)O[O-])[C@@H]1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is AFEGVHPCOGFQFO-WBYZFHAGSA-N. The full InChI is InChI=1S/C39H44O9S2/c1-29-37(45-24-32-18-10-4-11-19-32)39(50(41,42)48-40)35(47-29)28-49-27-34(44-23-31-16-8-3-9-17-31)38(46-25-33-20-12-5-13-21-33)36(49)26-43-22-30-14-6-2-7-15-30/h2-21,29,34-39H,22-28H2,1H3/t29-,34-,35-,36-,37-,38+,39-,49?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 720.91 g/mol, XLogP of 4.74, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59994413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).