(5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate

C20H25NO8SSe — CID 58969208

IUPAC(5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(S[Se]c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO8SSe/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-31-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)
InChIKeyFVFSFVCXTDNUDA-UHFFFAOYSA-N
MW518.45 g/mol
LogP0.32
Rot. Bonds8

About (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate

(5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate (PubChem CID 58969208) has the molecular formula C20H25NO8SSe and a molecular weight of 518.45 g/mol. Its IUPAC name is (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate
PubChem CID58969208
Molecular FormulaC20H25NO8SSe
Molecular Weight518.45 g/mol
Exact Mass519.05
IUPAC Name(5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(S[Se]c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO8SSe/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-31-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)
InChIKeyFVFSFVCXTDNUDA-UHFFFAOYSA-N
XLogP0.32
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5-Acetamido-3,4-diacetyloxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 3777629
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10392583
[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624113
[(3S,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000499
(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
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
CID 134938327
(2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 10601220
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfinyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10767967
4-fluorophenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-1-thiohexopyranoside
CID 45032247
TfaNH(-2d)Glc3Ac4Ac6Ac(b)-Bes
CID 100943459
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090799

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate (CID 58969208) is (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate is CC(=O)NC1C(S[Se]c2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is FVFSFVCXTDNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8SSe/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)29-20(17)30-31-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22).
What are the key properties of (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate?
(5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 518.45 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-3,4-diacetyloxy-6-phenylselanylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 58969208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).