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

C18H28N2O9S — CID 86638176

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate
SMILESCCN(C)C(=S)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28N2O9S/c1-7-20(6)18(30)19-14-16(27-11(4)23)15(26-10(3)22)13(8-25-9(2)21)29-17(14)28-12(5)24/h13-17H,7-8H2,1-6H3,(H,19,30)/t13-,14-,15-,16-,17-/m1/s1
InChIKeyNEYDRFBLFLBNBM-WRQOLXDDSA-N
MW448.49 g/mol
LogP-0.10
Rot. Bonds7

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

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate (PubChem CID 86638176) has the molecular formula C18H28N2O9S and a molecular weight of 448.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate
PubChem CID86638176
Molecular FormulaC18H28N2O9S
Molecular Weight448.49 g/mol
Exact Mass448.15
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate
SMILESCCN(C)C(=S)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28N2O9S/c1-7-20(6)18(30)19-14-16(27-11(4)23)15(26-10(3)22)13(8-25-9(2)21)29-17(14)28-12(5)24/h13-17H,7-8H2,1-6H3,(H,19,30)/t13-,14-,15-,16-,17-/m1/s1
InChIKeyNEYDRFBLFLBNBM-WRQOLXDDSA-N
XLogP-0.10
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 5-0.10
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'}

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
[(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,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(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
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate (CID 86638176) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate is CCN(C)C(=S)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is NEYDRFBLFLBNBM-WRQOLXDDSA-N. The full InChI is InChI=1S/C18H28N2O9S/c1-7-20(6)18(30)19-14-16(27-11(4)23)15(26-10(3)22)13(8-25-9(2)21)29-17(14)28-12(5)24/h13-17H,7-8H2,1-6H3,(H,19,30)/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 448.49 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[ethyl(methyl)carbamothioyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).