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

C15H19NO10 — CID 169437911

IUPAC[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N=C=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-7(18)22-5-11-13(23-8(2)19)14(24-9(3)20)12(16-6-17)15(26-11)25-10(4)21/h11-15H,5H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyRDYCVABPKPHWHC-NJVJYBDUSA-N
MW373.31 g/mol
LogP-0.59
Rot. Bonds6

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

[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate (PubChem CID 169437911) has the molecular formula C15H19NO10 and a molecular weight of 373.31 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate
PubChem CID169437911
Molecular FormulaC15H19NO10
Molecular Weight373.31 g/mol
Exact Mass373.10
IUPAC Name[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N=C=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-7(18)22-5-11-13(23-8(2)19)14(24-9(3)20)12(16-6-17)15(26-11)25-10(4)21/h11-15H,5H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyRDYCVABPKPHWHC-NJVJYBDUSA-N
XLogP-0.59
TPSA143.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.31
LogP ≤ 5-0.59
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': 'isocyanate', '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
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-isothiocyanatooxan-2-yl]methyl acetate
CID 14130736
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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
[4,5-diacetyloxy-6-isocyanato-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 73030002
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate (CID 169437911) is [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N=C=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate?
The InChIKey is RDYCVABPKPHWHC-NJVJYBDUSA-N. The full InChI is InChI=1S/C15H19NO10/c1-7(18)22-5-11-13(23-8(2)19)14(24-9(3)20)12(16-6-17)15(26-11)25-10(4)21/h11-15H,5H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate has a molecular weight of 373.31 g/mol, XLogP of -0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-isocyanatooxan-2-yl]methyl acetate is sourced from PubChem (CID 169437911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).