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

C14H20ClNO8 — CID 178100528

IUPAC[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(Cl)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)/t10?,11-,12-,13-,14?/m1/s1
InChIKeyNAYYKQAWUWXLPD-DEULPLRUSA-N
MW365.77 g/mol
LogP-0.12
Rot. Bonds5

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

[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate (PubChem CID 178100528) has the molecular formula C14H20ClNO8 and a molecular weight of 365.77 g/mol. Its IUPAC name is [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
PubChem CID178100528
Molecular FormulaC14H20ClNO8
Molecular Weight365.77 g/mol
Exact Mass365.09
IUPAC Name[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(Cl)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)/t10?,11-,12-,13-,14?/m1/s1
InChIKeyNAYYKQAWUWXLPD-DEULPLRUSA-N
XLogP-0.12
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 169436527
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate (CID 178100528) is [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(Cl)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate?
The InChIKey is NAYYKQAWUWXLPD-DEULPLRUSA-N. The full InChI is InChI=1S/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)/t10?,11-,12-,13-,14?/m1/s1.
What are the key properties of [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate?
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate has a molecular weight of 365.77 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate is sourced from PubChem (CID 178100528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).