[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate

C18H25NO11 — CID 146410232

IUPAC[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate
SMILESCC(=O)OCC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC#N
InChIInChI=1S/C18H25NO11/c1-10(20)25-6-15(7-26-11(2)21)17(29-13(4)23)18(30-14(5)24)16(28-9-19)8-27-12(3)22/h15-18H,6-8H2,1-5H3/t16-,17+,18+/m0/s1
InChIKeyKAXPPZDVENPFTK-RCCFBDPRSA-N
MW431.39 g/mol
LogP0.02
Rot. Bonds12

About [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate

[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate (PubChem CID 146410232) has the molecular formula C18H25NO11 and a molecular weight of 431.39 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate
PubChem CID146410232
Molecular FormulaC18H25NO11
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate
SMILESCC(=O)OCC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC#N
InChIInChI=1S/C18H25NO11/c1-10(20)25-6-15(7-26-11(2)21)17(29-13(4)23)18(30-14(5)24)16(28-9-19)8-27-12(3)22/h15-18H,6-8H2,1-5H3/t16-,17+,18+/m0/s1
InChIKeyKAXPPZDVENPFTK-RCCFBDPRSA-N
XLogP0.02
TPSA164.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate?
The IUPAC name of [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate (CID 146410232) is [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate.
What is the SMILES notation for [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate?
The canonical SMILES for [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate is CC(=O)OCC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC#N.
What is the InChIKey of [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate?
The InChIKey is KAXPPZDVENPFTK-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H25NO11/c1-10(20)25-6-15(7-26-11(2)21)17(29-13(4)23)18(30-14(5)24)16(28-9-19)8-27-12(3)22/h15-18H,6-8H2,1-5H3/t16-,17+,18+/m0/s1.
What are the key properties of [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate?
[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate has a molecular weight of 431.39 g/mol, XLogP of 0.02, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate is sourced from PubChem (CID 146410232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).