[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate

C14H16N2O7S2 — CID 101063858

IUPAC[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=C=S)O[C@H](CSC#N)[C@H]1OC(C)=O
InChIInChI=1S/C14H16N2O7S2/c1-7(17)20-11-10(4-25-5-15)23-14(16-6-24)13(22-9(3)19)12(11)21-8(2)18/h10-14H,4H2,1-3H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyUMIMFGGWYGWLQR-RKQHYHRCSA-N
MW388.42 g/mol
LogP0.82
Rot. Bonds6

About [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate

[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate (PubChem CID 101063858) has the molecular formula C14H16N2O7S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate
PubChem CID101063858
Molecular FormulaC14H16N2O7S2
Molecular Weight388.42 g/mol
Exact Mass388.04
IUPAC Name[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=C=S)O[C@H](CSC#N)[C@H]1OC(C)=O
InChIInChI=1S/C14H16N2O7S2/c1-7(17)20-11-10(4-25-5-15)23-14(16-6-24)13(22-9(3)19)12(11)21-8(2)18/h10-14H,4H2,1-3H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyUMIMFGGWYGWLQR-RKQHYHRCSA-N
XLogP0.82
TPSA124.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 13254394
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 124525771
[(2S,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 98172577
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 11474711
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
CID 14130736
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
CID 14130734
[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
CID 157108957
[4,5-diacetyloxy-6-isocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 73030002
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 134871594
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-isothiocyanatopropoxy)propylsulfanyl]oxan-2-yl]methyl acetate
CID 46196923
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate (CID 101063858) is [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=C=S)O[C@H](CSC#N)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate?
The InChIKey is UMIMFGGWYGWLQR-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H16N2O7S2/c1-7(17)20-11-10(4-25-5-15)23-14(16-6-24)13(22-9(3)19)12(11)21-8(2)18/h10-14H,4H2,1-3H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate?
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate has a molecular weight of 388.42 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-isothiocyanato-2-(thiocyanatomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 101063858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).