[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate

C29H52O9 — CID 101491182

IUPAC[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate
SMILESCCCCCCCCCCC[C@H](CCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H52O9/c1-5-6-7-8-9-10-11-12-14-17-26(36-24(3)32)18-15-13-16-19-27(37-25(4)33)20-29(34)38-28(21-30)22-35-23(2)31/h26-28,30H,5-22H2,1-4H3/t26-,27-,28+/m1/s1
InChIKeyPNQJZLLFGFJSJY-FCEKVYKBSA-N
MW544.73 g/mol
LogP5.58
Rot. Bonds24

About [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate (PubChem CID 101491182) has the molecular formula C29H52O9 and a molecular weight of 544.73 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate.

Molecular Properties

Compound Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate
PubChem CID101491182
Molecular FormulaC29H52O9
Molecular Weight544.73 g/mol
Exact Mass544.36
IUPAC Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate
SMILESCCCCCCCCCCC[C@H](CCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C29H52O9/c1-5-6-7-8-9-10-11-12-14-17-26(36-24(3)32)18-15-13-16-19-27(37-25(4)33)20-29(34)38-28(21-30)22-35-23(2)31/h26-28,30H,5-22H2,1-4H3/t26-,27-,28+/m1/s1
InChIKeyPNQJZLLFGFJSJY-FCEKVYKBSA-N
XLogP5.58
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Glyceryl Myristate
CID 79050
Polyoxyethylene sorbitan monostearate
CID 22833389
Monolaurin
CID 14871
2-Palmitoylglycerol
CID 123409
1,3-Dipalmitin
CID 68149
1-Monopalmitin
CID 14900
1-Palmitoyl-sn-glycerol
CID 3084463
Diglycol monostearate
CID 7788

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate?
The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate (CID 101491182) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate.
What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate?
The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate is CCCCCCCCCCC[C@H](CCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate?
The InChIKey is PNQJZLLFGFJSJY-FCEKVYKBSA-N. The full InChI is InChI=1S/C29H52O9/c1-5-6-7-8-9-10-11-12-14-17-26(36-24(3)32)18-15-13-16-19-27(37-25(4)33)20-29(34)38-28(21-30)22-35-23(2)31/h26-28,30H,5-22H2,1-4H3/t26-,27-,28+/m1/s1.
What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate?
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate has a molecular weight of 544.73 g/mol, XLogP of 5.58, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3,9-diacetyloxyicosanoate is sourced from PubChem (CID 101491182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).