[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate

C17H21NO11S — CID 134871594

IUPAC[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H21NO11S/c1-8(19)24-6-13-17(28-11(4)22,29-12(5)23)15(26-10(3)21)14(25-9(2)20)16(27-13)18-7-30/h13-16H,6H2,1-5H3/t13-,14-,15-,16-/m1/s1
InChIKeyNRDLXWKHMQPWLM-KLHDSHLOSA-N
MW447.42 g/mol
LogP0.06
Rot. Bonds7

About [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate

[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate (PubChem CID 134871594) has the molecular formula C17H21NO11S and a molecular weight of 447.42 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
PubChem CID134871594
Molecular FormulaC17H21NO11S
Molecular Weight447.42 g/mol
Exact Mass447.08
IUPAC Name[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H21NO11S/c1-8(19)24-6-13-17(28-11(4)22,29-12(5)23)15(26-10(3)21)14(25-9(2)20)16(27-13)18-7-30/h13-16H,6H2,1-5H3/t13-,14-,15-,16-/m1/s1
InChIKeyNRDLXWKHMQPWLM-KLHDSHLOSA-N
XLogP0.06
TPSA153.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[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,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
CID 14130734
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
CID 14130736
[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
CID 69439925
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate (CID 134871594) is [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1(OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate?
The InChIKey is NRDLXWKHMQPWLM-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H21NO11S/c1-8(19)24-6-13-17(28-11(4)22,29-12(5)23)15(26-10(3)21)14(25-9(2)20)16(27-13)18-7-30/h13-16H,6H2,1-5H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate?
[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate has a molecular weight of 447.42 g/mol, XLogP of 0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate is sourced from PubChem (CID 134871594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).