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

C18H27NO10S — CID 3907785

IUPAC[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
SMILESCCCOC(=S)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H27NO10S/c1-6-7-24-18(30)19-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,30)
InChIKeyHYYUGIUQUYOATK-UHFFFAOYSA-N
MW449.48 g/mol
LogP0.37
Rot. Bonds8

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

[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate (PubChem CID 3907785) has the molecular formula C18H27NO10S and a molecular weight of 449.48 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
PubChem CID3907785
Molecular FormulaC18H27NO10S
Molecular Weight449.48 g/mol
Exact Mass449.14
IUPAC Name[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
SMILESCCCOC(=S)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H27NO10S/c1-6-7-24-18(30)19-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,30)
InChIKeyHYYUGIUQUYOATK-UHFFFAOYSA-N
XLogP0.37
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(propoxycarbonylamino)oxan-2-yl]methyl acetate
CID 129449473
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(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
[3,4,5-triacetyloxy-6-(butanoylamino)oxan-2-yl]methyl acetate
CID 72826067
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924108
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924107
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbothioylamino]oxan-2-yl]methyl acetate
CID 124919690
2-[carboxymethyl-[[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl]amino]acetic acid
CID 18637494
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 23245602
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
CID 102461635
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]oxan-2-yl]methyl acetate
CID 71745679

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate (CID 3907785) is [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate is CCCOC(=S)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate?
The InChIKey is HYYUGIUQUYOATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO10S/c1-6-7-24-18(30)19-17-16(28-12(5)23)15(27-11(4)22)14(26-10(3)21)13(29-17)8-25-9(2)20/h13-17H,6-8H2,1-5H3,(H,19,30).
What are the key properties of [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate has a molecular weight of 449.48 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3907785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).