[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate

C20H25NO8Se2 — CID 134938327

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[Se][Se]c1ccccc1
InChIInChI=1S/C20H25NO8Se2/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)31-30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1
InChIKeySTVPEDASTIHFKN-WAPOTWQKSA-N
MW565.34 g/mol
LogP-0.71
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate (PubChem CID 134938327) has the molecular formula C20H25NO8Se2 and a molecular weight of 565.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
PubChem CID134938327
Molecular FormulaC20H25NO8Se2
Molecular Weight565.34 g/mol
Exact Mass566.99
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[Se][Se]c1ccccc1
InChIInChI=1S/C20H25NO8Se2/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)31-30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1
InChIKeySTVPEDASTIHFKN-WAPOTWQKSA-N
XLogP-0.71
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.34
LogP ≤ 5-0.71
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,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(5-Acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 3777629
[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate
CID 56958154
[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090809
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylselanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11050440
(5-Acetamido-3,4-diacetyloxy-6-methyl-6-phenylselanyloxan-2-yl)methyl acetate
CID 73808192
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide
CID 134938326
4-fluorophenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-1-thiohexopyranoside
CID 45032247
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090799
[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 101197631
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124771265
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124771266
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124771267

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate (CID 134938327) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1[Se][Se]c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate?
The InChIKey is STVPEDASTIHFKN-WAPOTWQKSA-N. The full InChI is InChI=1S/C20H25NO8Se2/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)31-30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate has a molecular weight of 565.34 g/mol, XLogP of -0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134938327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).