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

C18H21N3O7Se — CID 101357921

IUPAC[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H]([Se]c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21N3O7Se/c1-10(22)25-9-14-15(26-11(2)23)16(27-12(3)24)17(18(28-14)20-21-19)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15+,16+,17+,18+/m1/s1
InChIKeyLWMQVVOBVQQBQH-FPSMNIFISA-N
MW470.34 g/mol
LogP1.27
Rot. Bonds7

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

[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 101357921) has the molecular formula C18H21N3O7Se and a molecular weight of 470.34 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate
PubChem CID101357921
Molecular FormulaC18H21N3O7Se
Molecular Weight470.34 g/mol
Exact Mass471.05
IUPAC Name[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H]([Se]c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21N3O7Se/c1-10(22)25-9-14-15(26-11(2)23)16(27-12(3)24)17(18(28-14)20-21-19)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15+,16+,17+,18+/m1/s1
InChIKeyLWMQVVOBVQQBQH-FPSMNIFISA-N
XLogP1.27
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-bromooxan-2-yl]methyl acetate
CID 22212986
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 2725016
[(3R,4R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71205205
[(3R,4R,6S)-4,5-diacetyloxy-6-azido-3-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 88979172

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate (CID 101357921) is [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H]([Se]c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate?
The InChIKey is LWMQVVOBVQQBQH-FPSMNIFISA-N. The full InChI is InChI=1S/C18H21N3O7Se/c1-10(22)25-9-14-15(26-11(2)23)16(27-12(3)24)17(18(28-14)20-21-19)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15+,16+,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate?
[(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 470.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-3,4-diacetyloxy-6-azido-5-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101357921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).