(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate

C16H23NO10 — CID 548258

IUPAC(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)C(COC(C)=O)OC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H23NO10/c1-7(18)17-13-14(24-9(3)20)12(6-23-8(2)19)27-16(26-11(5)22)15(13)25-10(4)21/h12-16H,6H2,1-5H3,(H,17,18)
InChIKeyDFTAHEWBJYDOLQ-UHFFFAOYSA-N
MW389.36 g/mol
LogP-0.79
Rot. Bonds6

About (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate

(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate (PubChem CID 548258) has the molecular formula C16H23NO10 and a molecular weight of 389.36 g/mol. Its IUPAC name is (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
PubChem CID548258
Molecular FormulaC16H23NO10
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)C(COC(C)=O)OC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H23NO10/c1-7(18)17-13-14(24-9(3)20)12(6-23-8(2)19)27-16(26-11(5)22)15(13)25-10(4)21/h12-16H,6H2,1-5H3,(H,17,18)
InChIKeyDFTAHEWBJYDOLQ-UHFFFAOYSA-N
XLogP-0.79
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-acetamido-3,5,6-triacetyloxyoxan-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

(4-acetamido-3,5-diacetyloxy-6-methoxyoxan-2-yl)methyl acetate
CID 568252
[(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
[(2R,3S,4R,5R,6R)-4,5-diacetamido-3-acetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 22215456
[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 54215769
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate?
The IUPAC name of (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate (CID 548258) is (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate?
The canonical SMILES for (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate is CC(=O)NC1C(OC(C)=O)C(COC(C)=O)OC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate?
The InChIKey is DFTAHEWBJYDOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO10/c1-7(18)17-13-14(24-9(3)20)12(6-23-8(2)19)27-16(26-11(5)22)15(13)25-10(4)21/h12-16H,6H2,1-5H3,(H,17,18).
What are the key properties of (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate?
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate has a molecular weight of 389.36 g/mol, XLogP of -0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 548258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).