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

C13H19NO9 — CID 66524143

IUPAC[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H](OC(C)=O)[C@H](N)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19NO9/c1-5(15)19-10-9(14)12(21-7(3)17)23-13(22-8(4)18)11(10)20-6(2)16/h9-13H,14H2,1-4H3/t9-,10?,11+,12-,13?/m1/s1
InChIKeyVDKGQEPOIXOVBU-NQLXBKOGSA-N
MW333.29 g/mol
LogP-1.01
Rot. Bonds4

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

[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate (PubChem CID 66524143) has the molecular formula C13H19NO9 and a molecular weight of 333.29 g/mol. Its IUPAC name is [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate
PubChem CID66524143
Molecular FormulaC13H19NO9
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H](OC(C)=O)[C@H](N)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H19NO9/c1-5(15)19-10-9(14)12(21-7(3)17)23-13(22-8(4)18)11(10)20-6(2)16/h9-13H,14H2,1-4H3/t9-,10?,11+,12-,13?/m1/s1
InChIKeyVDKGQEPOIXOVBU-NQLXBKOGSA-N
XLogP-1.01
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
sulfuric acid;(3,4,6-triacetyloxy-5-aminooxan-2-yl)methyl acetate
CID 146159643
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate?
The IUPAC name of [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate (CID 66524143) is [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate.
What is the SMILES notation for [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate?
The canonical SMILES for [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate is CC(=O)OC1O[C@@H](OC(C)=O)[C@H](N)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate?
The InChIKey is VDKGQEPOIXOVBU-NQLXBKOGSA-N. The full InChI is InChI=1S/C13H19NO9/c1-5(15)19-10-9(14)12(21-7(3)17)23-13(22-8(4)18)11(10)20-6(2)16/h9-13H,14H2,1-4H3/t9-,10?,11+,12-,13?/m1/s1.
What are the key properties of [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate?
[(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate has a molecular weight of 333.29 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-2,3,6-triacetyloxy-5-aminooxan-4-yl] acetate is sourced from PubChem (CID 66524143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).