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

C37H41O9SSe+ — CID 140510010

IUPAC[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1COC(c2ccccc2)O[C@@H]1C[Se+]1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C37H40O9SSe/c38-47(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)25-48-26-34(41-21-28-13-5-1-6-14-28)36(43-23-30-17-9-3-10-18-30)35(27-48)42-22-29-15-7-2-8-16-29/h1-20,32-37H,21-27H2/p+1/t32?,33-,34-,35+,36?,37?,48?/m1/s1
InChIKeyIDJAVYCSWFSQQU-LGEZLLFYSA-O
MW740.75 g/mol
LogP6.55
Rot. Bonds14

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

[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 140510010) has the molecular formula C37H41O9SSe+ and a molecular weight of 740.75 g/mol. Its IUPAC name is [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID140510010
Molecular FormulaC37H41O9SSe+
Molecular Weight740.75 g/mol
Exact Mass741.16
IUPAC Name[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1COC(c2ccccc2)O[C@@H]1C[Se+]1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C37H40O9SSe/c38-47(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)25-48-26-34(41-21-28-13-5-1-6-14-28)36(43-23-30-17-9-3-10-18-30)35(27-48)42-22-29-15-7-2-8-16-29/h1-20,32-37H,21-27H2/p+1/t32?,33-,34-,35+,36?,37?,48?/m1/s1
InChIKeyIDJAVYCSWFSQQU-LGEZLLFYSA-O
XLogP6.55
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(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,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534
[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 134881901
[(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
[(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
2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid
CID 66686373
tert-butyl-diphenyl-[[(4R,5R)-2-phenyl-5-phenylmethoxy-1,3-dioxan-4-yl]methoxy]silane
CID 142503970
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
(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
CID 134389517
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
[(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

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate is O=S(=O)(O)OC1COC(c2ccccc2)O[C@@H]1C[Se+]1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is IDJAVYCSWFSQQU-LGEZLLFYSA-O. The full InChI is InChI=1S/C37H40O9SSe/c38-47(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)25-48-26-34(41-21-28-13-5-1-6-14-28)36(43-23-30-17-9-3-10-18-30)35(27-48)42-22-29-15-7-2-8-16-29/h1-20,32-37H,21-27H2/p+1/t32?,33-,34-,35+,36?,37?,48?/m1/s1.
What are the key properties of [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate?
[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 740.75 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 140510010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).