ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

C44H46O7Se — CID 139265325

IUPACethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H46O7Se/c1-2-47-44(45)43(52-37-26-16-7-17-27-37)42-41(50-31-36-24-14-6-15-25-36)40(49-30-35-22-12-5-13-23-35)39(48-29-34-20-10-4-11-21-34)38(51-42)32-46-28-33-18-8-3-9-19-33/h3-27,38-43H,2,28-32H2,1H3/t38-,39-,40+,41+,42-,43+/m1/s1
InChIKeyNZUKLCQGJSPCES-IZKUIEKQSA-N
MW765.81 g/mol
LogP7.11
Rot. Bonds18

About ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate

ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 139265325) has the molecular formula C44H46O7Se and a molecular weight of 765.81 g/mol. Its IUPAC name is ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID139265325
Molecular FormulaC44H46O7Se
Molecular Weight765.81 g/mol
Exact Mass766.24
IUPAC Nameethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H46O7Se/c1-2-47-44(45)43(52-37-26-16-7-17-27-37)42-41(50-31-36-24-14-6-15-25-36)40(49-30-35-22-12-5-13-23-35)39(48-29-34-20-10-4-11-21-34)38(51-42)32-46-28-33-18-8-3-9-19-33/h3-27,38-43H,2,28-32H2,1H3/t38-,39-,40+,41+,42-,43+/m1/s1
InChIKeyNZUKLCQGJSPCES-IZKUIEKQSA-N
XLogP7.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.81
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate with MolForge

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Related Compounds

ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate
CID 11072526
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate
CID 177392717
ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
CID 101341512
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 139265325) is ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is NZUKLCQGJSPCES-IZKUIEKQSA-N. The full InChI is InChI=1S/C44H46O7Se/c1-2-47-44(45)43(52-37-26-16-7-17-27-37)42-41(50-31-36-24-14-6-15-25-36)40(49-30-35-22-12-5-13-23-35)39(48-29-34-20-10-4-11-21-34)38(51-42)32-46-28-33-18-8-3-9-19-33/h3-27,38-43H,2,28-32H2,1H3/t38-,39-,40+,41+,42-,43+/m1/s1.
What are the key properties of ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 765.81 g/mol, XLogP of 7.11, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 139265325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).