[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

C45H55O14SSe+ — CID 11629375

IUPAC[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESCOc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)C[Se+]2C[C@@H]2OC(c3ccccc3)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C45H54O14SSe/c1-45(2)55-26-37(58-45)42-43(59-60(46,47)48)39(56-44(57-42)33-9-7-6-8-10-33)29-61-28-38(53-24-31-13-19-35(50-4)20-14-31)41(54-25-32-15-21-36(51-5)22-16-32)40(61)27-52-23-30-11-17-34(49-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3/p+1/t37-,38-,39+,40-,41+,42-,43-,44?,61?/m1/s1
InChIKeyAFLOKJHDNPOUDP-SVKMRFIWSA-O
MW930.95 g/mol
LogP7.10
Rot. Bonds19

About [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 11629375) has the molecular formula C45H55O14SSe+ and a molecular weight of 930.95 g/mol. Its IUPAC name is [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID11629375
Molecular FormulaC45H55O14SSe+
Molecular Weight930.95 g/mol
Exact Mass931.25
IUPAC Name[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESCOc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)C[Se+]2C[C@@H]2OC(c3ccccc3)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C45H54O14SSe/c1-45(2)55-26-37(58-45)42-43(59-60(46,47)48)39(56-44(57-42)33-9-7-6-8-10-33)29-61-28-38(53-24-31-13-19-35(50-4)20-14-31)41(54-25-32-15-21-36(51-5)22-16-32)40(61)27-52-23-30-11-17-34(49-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3/p+1/t37-,38-,39+,40-,41+,42-,43-,44?,61?/m1/s1
InChIKeyAFLOKJHDNPOUDP-SVKMRFIWSA-O
XLogP7.10
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.95
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate with MolForge

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Related Compounds

[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89423372
[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 58747711
[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 134881901
[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 102251321
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
[(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
(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
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 24787419
[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 10865742
(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
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (CID 11629375) is [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is COc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)C[Se+]2C[C@@H]2OC(c3ccccc3)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2OS(=O)(=O)O)cc1.
What is the InChIKey of [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is AFLOKJHDNPOUDP-SVKMRFIWSA-O. The full InChI is InChI=1S/C45H54O14SSe/c1-45(2)55-26-37(58-45)42-43(59-60(46,47)48)39(56-44(57-42)33-9-7-6-8-10-33)29-61-28-38(53-24-31-13-19-35(50-4)20-14-31)41(54-25-32-15-21-36(51-5)22-16-32)40(61)27-52-23-30-11-17-34(49-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3/p+1/t37-,38-,39+,40-,41+,42-,43-,44?,61?/m1/s1.
What are the key properties of [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 930.95 g/mol, XLogP of 7.10, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 11629375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).