[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate

C22H28O9SSe — CID 58884082

IUPAC[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC([Se]CSCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H28O9SSe/c1-13(23)27-10-18-19(28-14(2)24)20(29-15(3)25)21(30-16(4)26)22(31-18)33-12-32-11-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3
InChIKeyQGCOBYYHXQVLRV-UHFFFAOYSA-N
MW547.48 g/mol
LogP1.66
Rot. Bonds10

About [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate (PubChem CID 58884082) has the molecular formula C22H28O9SSe and a molecular weight of 547.48 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate
PubChem CID58884082
Molecular FormulaC22H28O9SSe
Molecular Weight547.48 g/mol
Exact Mass548.06
IUPAC Name[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC([Se]CSCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H28O9SSe/c1-13(23)27-10-18-19(28-14(2)24)20(29-15(3)25)21(30-16(4)26)22(31-18)33-12-32-11-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3
InChIKeyQGCOBYYHXQVLRV-UHFFFAOYSA-N
XLogP1.66
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
CID 102459873
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate
CID 85301719
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10005626
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate (CID 58884082) is [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC([Se]CSCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate?
The InChIKey is QGCOBYYHXQVLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O9SSe/c1-13(23)27-10-18-19(28-14(2)24)20(29-15(3)25)21(30-16(4)26)22(31-18)33-12-32-11-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate has a molecular weight of 547.48 g/mol, XLogP of 1.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 58884082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).