[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate

C32H36O10S2 — CID 154711439

IUPAC[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
SMILESCOc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)C=C[S+]2C[C@H]2OC(c3ccccc3)OC[C@@H]2OS(=O)(=O)[O-])cc1
InChIInChI=1S/C32H36O10S2/c1-36-26-12-8-23(9-13-26)18-38-21-31-28(39-19-24-10-14-27(37-2)15-11-24)16-17-43(31)22-30-29(42-44(33,34)35)20-40-32(41-30)25-6-4-3-5-7-25/h3-17,28-32H,18-22H2,1-2H3/t28-,29-,30+,31+,32?,43?/m0/s1
InChIKeyYTYBLSRZQDQTSU-JENNBDFQSA-N
MW644.76 g/mol
LogP4.28
Rot. Bonds14

About [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate

[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate (PubChem CID 154711439) has the molecular formula C32H36O10S2 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate.

Molecular Properties

Compound Name[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
PubChem CID154711439
Molecular FormulaC32H36O10S2
Molecular Weight644.76 g/mol
Exact Mass644.17
IUPAC Name[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
SMILESCOc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)C=C[S+]2C[C@H]2OC(c3ccccc3)OC[C@@H]2OS(=O)(=O)[O-])cc1
InChIInChI=1S/C32H36O10S2/c1-36-26-12-8-23(9-13-26)18-38-21-31-28(39-19-24-10-14-27(37-2)15-11-24)16-17-43(31)22-30-29(42-44(33,34)35)20-40-32(41-30)25-6-4-3-5-7-25/h3-17,28-32H,18-22H2,1-2H3/t28-,29-,30+,31+,32?,43?/m0/s1
InChIKeyYTYBLSRZQDQTSU-JENNBDFQSA-N
XLogP4.28
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.76
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] 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
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
[(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
[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
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
[(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
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(4S)-4-(naphthalen-2-ylmethoxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 71170081

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
The IUPAC name of [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate (CID 154711439) is [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate.
What is the SMILES notation for [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
The canonical SMILES for [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate is COc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)C=C[S+]2C[C@H]2OC(c3ccccc3)OC[C@@H]2OS(=O)(=O)[O-])cc1.
What is the InChIKey of [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
The InChIKey is YTYBLSRZQDQTSU-JENNBDFQSA-N. The full InChI is InChI=1S/C32H36O10S2/c1-36-26-12-8-23(9-13-26)18-38-21-31-28(39-19-24-10-14-27(37-2)15-11-24)16-17-43(31)22-30-29(42-44(33,34)35)20-40-32(41-30)25-6-4-3-5-7-25/h3-17,28-32H,18-22H2,1-2H3/t28-,29-,30+,31+,32?,43?/m0/s1.
What are the key properties of [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate has a molecular weight of 644.76 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 154711439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).