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

C22H28O9Se — CID 102459873

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([Se]CCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28O9Se/c1-13(23)27-12-18-19(28-14(2)24)20(29-15(3)25)21(30-16(4)26)22(31-18)32-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyHPAFWTVNNHPNSY-BDHVOXNPSA-N
MW515.42 g/mol
LogP1.43
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate (PubChem CID 102459873) has the molecular formula C22H28O9Se and a molecular weight of 515.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
PubChem CID102459873
Molecular FormulaC22H28O9Se
Molecular Weight515.42 g/mol
Exact Mass516.09
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([Se]CCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28O9Se/c1-13(23)27-12-18-19(28-14(2)24)20(29-15(3)25)21(30-16(4)26)22(31-18)32-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyHPAFWTVNNHPNSY-BDHVOXNPSA-N
XLogP1.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-(benzylsulfanylmethylselanyl)oxan-2-yl]methyl acetate
CID 58884082
[(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
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
(3,4,5-triacetyloxy-6-methylselanyloxan-2-yl)methyl acetate
CID 85301719
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate (CID 102459873) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([Se]CCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate?
The InChIKey is HPAFWTVNNHPNSY-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H28O9Se/c1-13(23)27-12-18-19(28-14(2)24)20(29-15(3)25)21(30-16(4)26)22(31-18)32-11-10-17-8-6-5-7-9-17/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate has a molecular weight of 515.42 g/mol, XLogP of 1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102459873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).