[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate

C47H44N2O6Se — CID 177391011

IUPAC[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate
SMILESO=C(/C=N/N(c1ccccc1)c1ccccc1)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O[C@H]1[Se]c1ccccc1
InChIInChI=1S/C47H44N2O6Se/c50-43(31-48-49(39-25-13-4-14-26-39)40-27-15-5-16-28-40)54-46-45(53-34-38-23-11-3-12-24-38)44(55-47(46)56-41-29-17-6-18-30-41)42(52-33-37-21-9-2-10-22-37)35-51-32-36-19-7-1-8-20-36/h1-31,42,44-47H,32-35H2/b48-31+/t42-,44-,45+,46-,47+/m1/s1
InChIKeyRHRWSWZAEXFIDG-XNUYAVBESA-N
MW811.84 g/mol
LogP7.86
Rot. Bonds18

About [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate

[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate (PubChem CID 177391011) has the molecular formula C47H44N2O6Se and a molecular weight of 811.84 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate
PubChem CID177391011
Molecular FormulaC47H44N2O6Se
Molecular Weight811.84 g/mol
Exact Mass812.24
IUPAC Name[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate
SMILESO=C(/C=N/N(c1ccccc1)c1ccccc1)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O[C@H]1[Se]c1ccccc1
InChIInChI=1S/C47H44N2O6Se/c50-43(31-48-49(39-25-13-4-14-26-39)40-27-15-5-16-28-40)54-46-45(53-34-38-23-11-3-12-24-38)44(55-47(46)56-41-29-17-6-18-30-41)42(52-33-37-21-9-2-10-22-37)35-51-32-36-19-7-1-8-20-36/h1-31,42,44-47H,32-35H2/b48-31+/t42-,44-,45+,46-,47+/m1/s1
InChIKeyRHRWSWZAEXFIDG-XNUYAVBESA-N
XLogP7.86
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
CID 10865423
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
CID 102088502
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea
CID 58595005
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
CID 169447574
2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)
CID 91100392
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
CID 16754803
(2S)-1-benzyl-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3-dihydropyridin-4-one
CID 15310236
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate?
The IUPAC name of [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate (CID 177391011) is [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate?
The canonical SMILES for [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate is O=C(/C=N/N(c1ccccc1)c1ccccc1)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O[C@H]1[Se]c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate?
The InChIKey is RHRWSWZAEXFIDG-XNUYAVBESA-N. The full InChI is InChI=1S/C47H44N2O6Se/c50-43(31-48-49(39-25-13-4-14-26-39)40-27-15-5-16-28-40)54-46-45(53-34-38-23-11-3-12-24-38)44(55-47(46)56-41-29-17-6-18-30-41)42(52-33-37-21-9-2-10-22-37)35-51-32-36-19-7-1-8-20-36/h1-31,42,44-47H,32-35H2/b48-31+/t42-,44-,45+,46-,47+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate?
[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate has a molecular weight of 811.84 g/mol, XLogP of 7.86, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate is sourced from PubChem (CID 177391011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).