[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate

C20H29NO12 — CID 54358673

IUPAC[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)NC1C(OC(C)=O)CC(OC(C)=O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C20H29NO12/c1-9(22)21-18-15(29-11(3)24)7-17(31-13(5)26)33-20(18)19(32-14(6)27)16(30-12(4)25)8-28-10(2)23/h15-20H,7-8H2,1-6H3,(H,21,22)
InChIKeyUKXUJQBVUJGQIZ-UHFFFAOYSA-N
MW475.45 g/mol
LogP-0.47
Rot. Bonds9

About [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate

[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate (PubChem CID 54358673) has the molecular formula C20H29NO12 and a molecular weight of 475.45 g/mol. Its IUPAC name is [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate.

Molecular Properties

Compound Name[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate
PubChem CID54358673
Molecular FormulaC20H29NO12
Molecular Weight475.45 g/mol
Exact Mass475.17
IUPAC Name[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate
SMILESCC(=O)NC1C(OC(C)=O)CC(OC(C)=O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C20H29NO12/c1-9(22)21-18-15(29-11(3)24)7-17(31-13(5)26)33-20(18)19(32-14(6)27)16(30-12(4)25)8-28-10(2)23/h15-20H,7-8H2,1-6H3,(H,21,22)
InChIKeyUKXUJQBVUJGQIZ-UHFFFAOYSA-N
XLogP-0.47
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[5-acetamido-4-acetyloxy-6-(1,2,3-triacetyloxypropyl)oxan-2-yl]oxy-hydroxy-oxophosphanium
CID 67481564
ethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 122404617
[3-(3-acetamido-4-acetyloxy-6-diethoxyphosphoryloxan-2-yl)-2,3-diacetyloxypropyl] acetate
CID 123897991
(2R,4R,5R)-5-acetamido-4-acetyloxy-2-amino-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylic acid
CID 126723506
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15343763
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15336064
prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134936576
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate?
The IUPAC name of [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate (CID 54358673) is [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate.
What is the SMILES notation for [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate?
The canonical SMILES for [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate is CC(=O)NC1C(OC(C)=O)CC(OC(C)=O)OC1C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate?
The InChIKey is UKXUJQBVUJGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO12/c1-9(22)21-18-15(29-11(3)24)7-17(31-13(5)26)33-20(18)19(32-14(6)27)16(30-12(4)25)8-28-10(2)23/h15-20H,7-8H2,1-6H3,(H,21,22).
What are the key properties of [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate?
[3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate has a molecular weight of 475.45 g/mol, XLogP of -0.47, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetamido-4,6-diacetyloxyoxan-2-yl)-2,3-diacetyloxypropyl] acetate is sourced from PubChem (CID 54358673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).