[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate

C18H22O8Se — CID 10939193

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O8Se/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18,22H,9H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyFXSAJNGEFKMUKE-DUQPFJRNSA-N
MW445.33 g/mol
LogP-0.47
Rot. Bonds6

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 10939193) has the molecular formula C18H22O8Se and a molecular weight of 445.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
PubChem CID10939193
Molecular FormulaC18H22O8Se
Molecular Weight445.33 g/mol
Exact Mass446.05
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O8Se/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18,22H,9H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyFXSAJNGEFKMUKE-DUQPFJRNSA-N
XLogP-0.47
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10005626
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11389037
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-phenylselanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 101381854
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylselanyloxan-2-yl]methyl acetate
CID 16754803
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
CID 102459873
[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate
CID 101357921
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate
CID 58884082

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate (CID 10939193) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate?
The InChIKey is FXSAJNGEFKMUKE-DUQPFJRNSA-N. The full InChI is InChI=1S/C18H22O8Se/c1-10(19)23-9-14-16(24-11(2)20)17(25-12(3)21)15(22)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18,22H,9H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 445.33 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10939193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).