[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate

C35H36O6Se — CID 16754803

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([Se]c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H36O6Se/c1-26(36)37-25-31-32(38-22-27-14-6-2-7-15-27)33(39-23-28-16-8-3-9-17-28)34(40-24-29-18-10-4-11-19-29)35(41-31)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyMAQMYQHMWXEDSI-KJQSSVQNSA-N
MW631.63 g/mol
LogP5.06
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 16754803) has the molecular formula C35H36O6Se and a molecular weight of 631.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
PubChem CID16754803
Molecular FormulaC35H36O6Se
Molecular Weight631.63 g/mol
Exact Mass632.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([Se]c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H36O6Se/c1-26(36)37-25-31-32(38-22-27-14-6-2-7-15-27)33(39-23-28-16-8-3-9-17-28)34(40-24-29-18-10-4-11-19-29)35(41-31)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyMAQMYQHMWXEDSI-KJQSSVQNSA-N
XLogP5.06
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate (CID 16754803) is [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([Se]c2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate?
The InChIKey is MAQMYQHMWXEDSI-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H36O6Se/c1-26(36)37-25-31-32(38-22-27-14-6-2-7-15-27)33(39-23-28-16-8-3-9-17-28)34(40-24-29-18-10-4-11-19-29)35(41-31)42-30-20-12-5-13-21-30/h2-21,31-35H,22-25H2,1H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 631.63 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 16754803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).