[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate

C12H15NO7S — CID 141226202

IUPAC[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@H]1[C@H](OC(=O)C[2H])COC(N=C=S)[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C12H15NO7S/c1-6(14)18-9-4-17-12(13-5-21)11(20-8(3)16)10(9)19-7(2)15/h9-12H,4H2,1-3H3/t9-,10+,11-,12?/m1/s1/i1D,2D,3D
InChIKeyRCHZRAFPHKCWRI-XLMXXHLWSA-N
MW320.34 g/mol
LogP0.24
Rot. Bonds7

About [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate

[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate (PubChem CID 141226202) has the molecular formula C12H15NO7S and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate
PubChem CID141226202
Molecular FormulaC12H15NO7S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@H]1[C@H](OC(=O)C[2H])COC(N=C=S)[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C12H15NO7S/c1-6(14)18-9-4-17-12(13-5-21)11(20-8(3)16)10(9)19-7(2)15/h9-12H,4H2,1-3H3/t9-,10+,11-,12?/m1/s1/i1D,2D,3D
InChIKeyRCHZRAFPHKCWRI-XLMXXHLWSA-N
XLogP0.24
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate with MolForge

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Related Compounds

[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
CID 157108957
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139782838
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate
CID 135050904
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
CID 162510937
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate
CID 121003728
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate?
The IUPAC name of [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate (CID 141226202) is [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate.
What is the SMILES notation for [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate?
The canonical SMILES for [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate is [2H]CC(=O)O[C@H]1[C@H](OC(=O)C[2H])COC(N=C=S)[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate?
The InChIKey is RCHZRAFPHKCWRI-XLMXXHLWSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-6(14)18-9-4-17-12(13-5-21)11(20-8(3)16)10(9)19-7(2)15/h9-12H,4H2,1-3H3/t9-,10+,11-,12?/m1/s1/i1D,2D,3D.
What are the key properties of [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate?
[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate has a molecular weight of 320.34 g/mol, XLogP of 0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate is sourced from PubChem (CID 141226202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).