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

C15H19NO9S — CID 14130736

IUPAC[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=C=S)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H19NO9S/c1-7(17)21-5-11-13(22-8(2)18)14(23-9(3)19)12(16-6-26)15(25-11)24-10(4)20/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyRXPJWUOEXFMBSH-UXXRCYHCSA-N
MW389.38 g/mol
LogP0.17
Rot. Bonds6

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

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate (PubChem CID 14130736) has the molecular formula C15H19NO9S and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
PubChem CID14130736
Molecular FormulaC15H19NO9S
Molecular Weight389.38 g/mol
Exact Mass389.08
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=C=S)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H19NO9S/c1-7(17)21-5-11-13(22-8(2)18)14(23-9(3)19)12(16-6-26)15(25-11)24-10(4)20/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyRXPJWUOEXFMBSH-UXXRCYHCSA-N
XLogP0.17
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
CID 14130734
[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate
CID 169437911
[4,5-diacetyloxy-6-isothiocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 13254394
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2S,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 98172577
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 124525771

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate (CID 14130736) is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=C=S)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate?
The InChIKey is RXPJWUOEXFMBSH-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H19NO9S/c1-7(17)21-5-11-13(22-8(2)18)14(23-9(3)19)12(16-6-26)15(25-11)24-10(4)20/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate has a molecular weight of 389.38 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate is sourced from PubChem (CID 14130736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).