[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate

C14H21NO9 — CID 132966946

IUPAC[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](N)C=O
InChIInChI=1S/C14H21NO9/c1-7(17)21-6-12(22-8(2)18)14(24-10(4)20)13(11(15)5-16)23-9(3)19/h5,11-14H,6,15H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyZRXNRFJIMDPPRL-AAVRWANBSA-N
MW347.32 g/mol
LogP-1.13
Rot. Bonds9

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

[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate (PubChem CID 132966946) has the molecular formula C14H21NO9 and a molecular weight of 347.32 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
PubChem CID132966946
Molecular FormulaC14H21NO9
Molecular Weight347.32 g/mol
Exact Mass347.12
IUPAC Name[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](N)C=O
InChIInChI=1S/C14H21NO9/c1-7(17)21-6-12(22-8(2)18)14(24-10(4)20)13(11(15)5-16)23-9(3)19/h5,11-14H,6,15H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyZRXNRFJIMDPPRL-AAVRWANBSA-N
XLogP-1.13
TPSA148.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate (CID 132966946) is [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](N)C=O.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate?
The InChIKey is ZRXNRFJIMDPPRL-AAVRWANBSA-N. The full InChI is InChI=1S/C14H21NO9/c1-7(17)21-6-12(22-8(2)18)14(24-10(4)20)13(11(15)5-16)23-9(3)19/h5,11-14H,6,15H2,1-4H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate?
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate has a molecular weight of 347.32 g/mol, XLogP of -1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate is sourced from PubChem (CID 132966946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).