[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate

C14H23NO7 — CID 101222451

IUPAC[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C14H23NO7/c1-6-13(21-10(4)18)14(22-11(5)19)12(15-8(2)16)7-20-9(3)17/h12-14H,6-7H2,1-5H3,(H,15,16)/t12-,13+,14-/m0/s1
InChIKeyWZGPCQLRUOXIPN-MJBXVCDLSA-N
MW317.34 g/mol
LogP0.33
Rot. Bonds8

About [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate

[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate (PubChem CID 101222451) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
PubChem CID101222451
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C14H23NO7/c1-6-13(21-10(4)18)14(22-11(5)19)12(15-8(2)16)7-20-9(3)17/h12-14H,6-7H2,1-5H3,(H,15,16)/t12-,13+,14-/m0/s1
InChIKeyWZGPCQLRUOXIPN-MJBXVCDLSA-N
XLogP0.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
CID 558695
[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
CID 102154207
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
[(2S)-2-acetamidopentyl] acetate
CID 14619274
[(2R)-2-acetamidopentyl] acetate
CID 10442452
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate?
The IUPAC name of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate (CID 101222451) is [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate.
What is the SMILES notation for [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate?
The canonical SMILES for [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate?
The InChIKey is WZGPCQLRUOXIPN-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H23NO7/c1-6-13(21-10(4)18)14(22-11(5)19)12(15-8(2)16)7-20-9(3)17/h12-14H,6-7H2,1-5H3,(H,15,16)/t12-,13+,14-/m0/s1.
What are the key properties of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate?
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate has a molecular weight of 317.34 g/mol, XLogP of 0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate is sourced from PubChem (CID 101222451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).