[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate

C22H28N2O9S — CID 4279026

IUPAC[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(NC(=S)Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H28N2O9S/c1-11-7-6-8-16(9-11)23-22(34)24-21-20(32-15(5)28)19(31-14(4)27)18(30-13(3)26)17(33-21)10-29-12(2)25/h6-9,17-21H,10H2,1-5H3,(H2,23,24,34)
InChIKeyYGPIWLLWGXTPSY-UHFFFAOYSA-N
MW496.54 g/mol
LogP1.36
Rot. Bonds7

About [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 4279026) has the molecular formula C22H28N2O9S and a molecular weight of 496.54 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID4279026
Molecular FormulaC22H28N2O9S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(NC(=S)Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H28N2O9S/c1-11-7-6-8-16(9-11)23-22(34)24-21-20(32-15(5)28)19(31-14(4)27)18(30-13(3)26)17(33-21)10-29-12(2)25/h6-9,17-21H,10H2,1-5H3,(H2,23,24,34)
InChIKeyYGPIWLLWGXTPSY-UHFFFAOYSA-N
XLogP1.36
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.36
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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Related Compounds

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 51670173
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 98213269
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
CID 171982800
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 91754128
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-fluoroanilino)carbamothioylamino]oxan-2-yl]methyl acetate
CID 44581228
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate
CID 86731923

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate (CID 4279026) is [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(NC(=S)Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is YGPIWLLWGXTPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O9S/c1-11-7-6-8-16(9-11)23-22(34)24-21-20(32-15(5)28)19(31-14(4)27)18(30-13(3)26)17(33-21)10-29-12(2)25/h6-9,17-21H,10H2,1-5H3,(H2,23,24,34).
What are the key properties of [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 496.54 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4279026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).