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

C18H23NO7Se — CID 10026461

IUPAC[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO7Se/c1-10(20)23-9-14-16(24-11(2)21)17(25-12(3)22)15(19)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18H,9,19H2,1-3H3/t14-,15+,16-,17-,18-/m1/s1
InChIKeyKRGLJLUBYKFVKT-CWQOZTLDSA-N
MW444.34 g/mol
LogP-0.51
Rot. Bonds6

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

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate (PubChem CID 10026461) has the molecular formula C18H23NO7Se and a molecular weight of 444.34 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate
PubChem CID10026461
Molecular FormulaC18H23NO7Se
Molecular Weight444.34 g/mol
Exact Mass445.06
IUPAC Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23NO7Se/c1-10(20)23-9-14-16(24-11(2)21)17(25-12(3)22)15(19)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18H,9,19H2,1-3H3/t14-,15+,16-,17-,18-/m1/s1
InChIKeyKRGLJLUBYKFVKT-CWQOZTLDSA-N
XLogP-0.51
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 5-0.51
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,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

phenyl 3,4,6-tri-O-acetyl-2-azido-2-deoxy-1-seleno-alpha-d-glucopyranoside
CID 101651949
(2R,3S,4R,5R,6R)-5-azido-3,4-dimethoxy-2-(methoxymethyl)-6-phenylselanyloxane
CID 10861980
(5-Acetamido-3,4-diacetyloxy-6-methyl-6-phenylselanyloxan-2-yl)methyl acetate
CID 73808192
phenyl 3,4,6-tri-O-acetyl-2-azido-2-deoxy-1-seleno-alpha-d-manno-pyranoside
CID 101651950
[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-amino-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837587
[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
CID 134864121
(2R,3S,4R,5R,6S)-5-azido-3,4-dimethoxy-2-(methoxymethyl)-6-phenylselanyloxane
CID 134895099
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
CID 134938327
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090799
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 11179236
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylselanyloxan-2-yl]methyl acetate
CID 101090800
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 101224273

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate (CID 10026461) is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate?
The InChIKey is KRGLJLUBYKFVKT-CWQOZTLDSA-N. The full InChI is InChI=1S/C18H23NO7Se/c1-10(20)23-9-14-16(24-11(2)21)17(25-12(3)22)15(19)18(26-14)27-13-7-5-4-6-8-13/h4-8,14-18H,9,19H2,1-3H3/t14-,15+,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate has a molecular weight of 444.34 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-amino-6-phenylselanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10026461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).