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

C20H24FNO8S — CID 124771265

IUPAC[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-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]1Sc1ccc(F)cc1
InChIInChI=1S/C20H24FNO8S/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)30-20(17)31-15-7-5-14(21)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,22,23)/t16-,17+,18+,19-,20+/m1/s1
InChIKeyJNGRMYDWJOJMDG-CXQPBAHBSA-N
MW457.48 g/mol
LogP1.57
Rot. Bonds7

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

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 124771265) has the molecular formula C20H24FNO8S and a molecular weight of 457.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID124771265
Molecular FormulaC20H24FNO8S
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-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]1Sc1ccc(F)cc1
InChIInChI=1S/C20H24FNO8S/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)30-20(17)31-15-7-5-14(21)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,22,23)/t16-,17+,18+,19-,20+/m1/s1
InChIKeyJNGRMYDWJOJMDG-CXQPBAHBSA-N
XLogP1.57
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate (CID 124771265) is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-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]1Sc1ccc(F)cc1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is JNGRMYDWJOJMDG-CXQPBAHBSA-N. The full InChI is InChI=1S/C20H24FNO8S/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)30-20(17)31-15-7-5-14(21)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,22,23)/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 457.48 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 124771265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).