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

C27H50O8 — CID 101491185

IUPAC[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate
SMILESCCCCCCCCCCC[C@@H](O)CCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O
InChIInChI=1S/C27H50O8/c1-4-5-6-7-8-9-10-11-13-16-24(31)17-14-12-15-18-25(34-23(3)30)19-27(32)35-26(20-28)21-33-22(2)29/h24-26,28,31H,4-21H2,1-3H3/t24-,25-,26+/m1/s1
InChIKeyFFWQYPHFHGDBSV-CYXNTTPDSA-N
MW502.69 g/mol
LogP5.01
Rot. Bonds23

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

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate (PubChem CID 101491185) has the molecular formula C27H50O8 and a molecular weight of 502.69 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate.

Molecular Properties

Compound Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate
PubChem CID101491185
Molecular FormulaC27H50O8
Molecular Weight502.69 g/mol
Exact Mass502.35
IUPAC Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate
SMILESCCCCCCCCCCC[C@@H](O)CCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O
InChIInChI=1S/C27H50O8/c1-4-5-6-7-8-9-10-11-13-16-24(31)17-14-12-15-18-25(34-23(3)30)19-27(32)35-26(20-28)21-33-22(2)29/h24-26,28,31H,4-21H2,1-3H3/t24-,25-,26+/m1/s1
InChIKeyFFWQYPHFHGDBSV-CYXNTTPDSA-N
XLogP5.01
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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-acetyloxy-9-hydroxyicosanoate?
The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate (CID 101491185) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate.
What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate?
The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate is CCCCCCCCCCC[C@@H](O)CCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate?
The InChIKey is FFWQYPHFHGDBSV-CYXNTTPDSA-N. The full InChI is InChI=1S/C27H50O8/c1-4-5-6-7-8-9-10-11-13-16-24(31)17-14-12-15-18-25(34-23(3)30)19-27(32)35-26(20-28)21-33-22(2)29/h24-26,28,31H,4-21H2,1-3H3/t24-,25-,26+/m1/s1.
What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate?
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate has a molecular weight of 502.69 g/mol, XLogP of 5.01, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R,9R)-3-acetyloxy-9-hydroxyicosanoate is sourced from PubChem (CID 101491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).