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

C22H28N2O9S — CID 14157963

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28N2O9S/c1-12(25)29-11-17-18(30-13(2)26)19(31-14(3)27)20(32-15(4)28)21(33-17)24-22(34)23-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H2,23,24,34)/t17-,18-,19+,20-,21-/m1/s1
InChIKeyVVSYQGBORQWETA-YMQHIKHWSA-N
MW496.54 g/mol
LogP0.73
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate (PubChem CID 14157963) has the molecular formula C22H28N2O9S and a molecular weight of 496.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate
PubChem CID14157963
Molecular FormulaC22H28N2O9S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28N2O9S/c1-12(25)29-11-17-18(30-13(2)26)19(31-14(3)27)20(32-15(4)28)21(33-17)24-22(34)23-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H2,23,24,34)/t17-,18-,19+,20-,21-/m1/s1
InChIKeyVVSYQGBORQWETA-YMQHIKHWSA-N
XLogP0.73
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 50.73
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate (CID 14157963) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)NCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate?
The InChIKey is VVSYQGBORQWETA-YMQHIKHWSA-N. The full InChI is InChI=1S/C22H28N2O9S/c1-12(25)29-11-17-18(30-13(2)26)19(31-14(3)27)20(32-15(4)28)21(33-17)24-22(34)23-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H2,23,24,34)/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate has a molecular weight of 496.54 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzylcarbamothioylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14157963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).