[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate

C23H37NO10 — CID 170021047

IUPAC[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OC(C)(C)CC(C)(C)C(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H37NO10/c1-12(25)22(6,7)11-23(8,9)34-21-18(24-13(2)26)20(32-16(5)29)19(31-15(4)28)17(33-21)10-30-14(3)27/h17-21H,10-11H2,1-9H3,(H,24,26)
InChIKeyURMPJJKRDNETGP-UHFFFAOYSA-N
MW487.55 g/mol
LogP1.44
Rot. Bonds10

About [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 170021047) has the molecular formula C23H37NO10 and a molecular weight of 487.55 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate
PubChem CID170021047
Molecular FormulaC23H37NO10
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OC(C)(C)CC(C)(C)C(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H37NO10/c1-12(25)22(6,7)11-23(8,9)34-21-18(24-13(2)26)20(32-16(5)29)19(31-15(4)28)17(33-21)10-30-14(3)27/h17-21H,10-11H2,1-9H3,(H,24,26)
InChIKeyURMPJJKRDNETGP-UHFFFAOYSA-N
XLogP1.44
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-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,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[(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
[(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,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(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
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 102035214
tert-butyl (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoate
CID 23241447
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate (CID 170021047) is [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)(C)CC(C)(C)C(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is URMPJJKRDNETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO10/c1-12(25)22(6,7)11-23(8,9)34-21-18(24-13(2)26)20(32-16(5)29)19(31-15(4)28)17(33-21)10-30-14(3)27/h17-21H,10-11H2,1-9H3,(H,24,26).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 487.55 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-(2,4,4-trimethyl-5-oxohexan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 170021047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).