[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate

C25H46O7 — CID 101491180

IUPAC[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O
InChIInChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31-22(3)28)18-25(29)32-24(19-26)20-30-21(2)27/h23-24,26H,4-20H2,1-3H3/t23-,24+/m1/s1
InChIKeyWYYNBKNXTZIOIR-RPWUZVMVSA-N
MW458.64 g/mol
LogP5.26
Rot. Bonds21

About [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate (PubChem CID 101491180) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate.

Molecular Properties

Compound Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate
PubChem CID101491180
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O
InChIInChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31-22(3)28)18-25(29)32-24(19-26)20-30-21(2)27/h23-24,26H,4-20H2,1-3H3/t23-,24+/m1/s1
InChIKeyWYYNBKNXTZIOIR-RPWUZVMVSA-N
XLogP5.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Tricaprylin
CID 10850
Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Glycol monostearate
CID 24762
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Sorbitan monooctadecanoate
CID 16218600
Glyceryl Myristate
CID 79050
Monolaurin
CID 14871
2-Palmitoylglycerol
CID 123409
1,3-Dipalmitin
CID 68149
Sorbitan monododecanoate
CID 11046239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate?
The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate (CID 101491180) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate.
What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate?
The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate is CCCCCCCCCCCCCCC[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)-3-acetyloxyoctadecanoate?
The InChIKey is WYYNBKNXTZIOIR-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H46O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31-22(3)28)18-25(29)32-24(19-26)20-30-21(2)27/h23-24,26H,4-20H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate?
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate has a molecular weight of 458.64 g/mol, XLogP of 5.26, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (3R)-3-acetyloxyoctadecanoate is sourced from PubChem (CID 101491180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).