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

C16H23NO9S — CID 23240246

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C16H23NO9S/c1-7(18)17-13-15(27-11(5)22)14(24-9(3)20)12(6-23-8(2)19)26-16(13)25-10(4)21/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13+,14-,15-,16-/m1/s1
InChIKeyKKEOWDBMRYAGKT-YIDVYQOGSA-N
MW405.43 g/mol
LogP-0.08
Rot. Bonds6

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

[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate (PubChem CID 23240246) has the molecular formula C16H23NO9S and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate
PubChem CID23240246
Molecular FormulaC16H23NO9S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C16H23NO9S/c1-7(18)17-13-15(27-11(5)22)14(24-9(3)20)12(6-23-8(2)19)26-16(13)25-10(4)21/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13+,14-,15-,16-/m1/s1
InChIKeyKKEOWDBMRYAGKT-YIDVYQOGSA-N
XLogP-0.08
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-acetylsulfanyloxan-2-yl]methyl acetate
CID 14331049
[(3S,5S,6R)-5-acetamido-6-acetyloxy-4-methyl-3-(trioxidanyl)oxan-2-yl]methyl acetate
CID 130375689
[(2R,3R,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 14017626
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-diacetyloxy-3-sulfooxyoxan-2-yl]methyl acetate
CID 10916926

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate (CID 23240246) is [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1SC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is KKEOWDBMRYAGKT-YIDVYQOGSA-N. The full InChI is InChI=1S/C16H23NO9S/c1-7(18)17-13-15(27-11(5)22)14(24-9(3)20)12(6-23-8(2)19)26-16(13)25-10(4)21/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13+,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 405.43 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3,6-diacetyloxy-4-acetylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 23240246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).