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

C18H21N3O7Se — CID 10939616

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21N3O7Se/c1-10(22)25-9-14-16(26-11(2)23)17(27-12(3)24)15(20-21-19)18(28-14)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeySNFHHKWJGMICKN-UYTYNIKBSA-N
MW470.34 g/mol
LogP0.85
Rot. Bonds7

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

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 10939616) has the molecular formula C18H21N3O7Se and a molecular weight of 470.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
PubChem CID10939616
Molecular FormulaC18H21N3O7Se
Molecular Weight470.34 g/mol
Exact Mass471.05
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H21N3O7Se/c1-10(22)25-9-14-16(26-11(2)23)17(27-12(3)24)15(20-21-19)18(28-14)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeySNFHHKWJGMICKN-UYTYNIKBSA-N
XLogP0.85
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 ≤ 50.85
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate (CID 10939616) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate?
The InChIKey is SNFHHKWJGMICKN-UYTYNIKBSA-N. The full InChI is InChI=1S/C18H21N3O7Se/c1-10(22)25-9-14-16(26-11(2)23)17(27-12(3)24)15(20-21-19)18(28-14)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,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 470.34 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 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-azido-6-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10939616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).