[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate

C16H23NO9S — CID 11825649

IUPAC[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(C)=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO9S/c1-7(27)17-13-15(24-10(4)20)14(23-9(3)19)12(6-22-8(2)18)26-16(13)25-11(5)21/h12-16H,6H2,1-5H3,(H,17,27)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyMUIBCFKGNYZSBG-QCODTGAPSA-N
MW405.43 g/mol
LogP0.01
Rot. Bonds6

About [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate (PubChem CID 11825649) has the molecular formula C16H23NO9S and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
PubChem CID11825649
Molecular FormulaC16H23NO9S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(C)=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO9S/c1-7(27)17-13-15(24-10(4)20)14(23-9(3)19)12(6-22-8(2)18)26-16(13)25-11(5)21/h12-16H,6H2,1-5H3,(H,17,27)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyMUIBCFKGNYZSBG-QCODTGAPSA-N
XLogP0.01
TPSA126.46 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 ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

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
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate
CID 86638176
[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 100860274
[(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
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 11908295
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 10885505
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate (CID 11825649) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(C)=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate?
The InChIKey is MUIBCFKGNYZSBG-QCODTGAPSA-N. The full InChI is InChI=1S/C16H23NO9S/c1-7(27)17-13-15(24-10(4)20)14(23-9(3)19)12(6-22-8(2)18)26-16(13)25-11(5)21/h12-16H,6H2,1-5H3,(H,17,27)/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate has a molecular weight of 405.43 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11825649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).