[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate

C14H21NO8 — CID 90479355

IUPAC[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)N[C@@H]([C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C14H21NO8/c1-7(21-9(3)18)14(23-11(5)20)13(15-8(2)17)12(6-16)22-10(4)19/h6-7,12-14H,1-5H3,(H,15,17)/t7-,12-,13-,14-/m1/s1
InChIKeyGPLFFMUKAWOVDF-HTXXDJJVSA-N
MW331.32 g/mol
LogP-0.50
Rot. Bonds8

About [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate

[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate (PubChem CID 90479355) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
PubChem CID90479355
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
SMILESCC(=O)N[C@@H]([C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C14H21NO8/c1-7(21-9(3)18)14(23-11(5)20)13(15-8(2)17)12(6-16)22-10(4)19/h6-7,12-14H,1-5H3,(H,15,17)/t7-,12-,13-,14-/m1/s1
InChIKeyGPLFFMUKAWOVDF-HTXXDJJVSA-N
XLogP-0.50
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate (CID 90479355) is [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate is CC(=O)N[C@@H]([C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate?
The InChIKey is GPLFFMUKAWOVDF-HTXXDJJVSA-N. The full InChI is InChI=1S/C14H21NO8/c1-7(21-9(3)18)14(23-11(5)20)13(15-8(2)17)12(6-16)22-10(4)19/h6-7,12-14H,1-5H3,(H,15,17)/t7-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate?
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate has a molecular weight of 331.32 g/mol, XLogP of -0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 90479355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).