(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate

C26H50O7 — CID 155526140

IUPAC(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate
SMILESCCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)COC(C)=O
InChIInChI=1S/C26H50O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(28)17-14-15-18-24(29)19-26(31)33-21-25(30)20-32-22(2)27/h23-25,28-30H,3-21H2,1-2H3/t23-,24-,25?/m1/s1
InChIKeyAFMPFCIDFGPJLM-AEAWWFNXSA-N
MW474.68 g/mol
LogP4.83
Rot. Bonds23

About (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate

(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate (PubChem CID 155526140) has the molecular formula C26H50O7 and a molecular weight of 474.68 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate
PubChem CID155526140
Molecular FormulaC26H50O7
Molecular Weight474.68 g/mol
Exact Mass474.36
IUPAC Name(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate
SMILESCCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)COC(C)=O
InChIInChI=1S/C26H50O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(28)17-14-15-18-24(29)19-26(31)33-21-25(30)20-32-22(2)27/h23-25,28-30H,3-21H2,1-2H3/t23-,24-,25?/m1/s1
InChIKeyAFMPFCIDFGPJLM-AEAWWFNXSA-N
XLogP4.83
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate (CID 155526140) is (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate is CCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)COC(C)=O.
What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate?
The InChIKey is AFMPFCIDFGPJLM-AEAWWFNXSA-N. The full InChI is InChI=1S/C26H50O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(28)17-14-15-18-24(29)19-26(31)33-21-25(30)20-32-22(2)27/h23-25,28-30H,3-21H2,1-2H3/t23-,24-,25?/m1/s1.
What are the key properties of (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate?
(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate has a molecular weight of 474.68 g/mol, XLogP of 4.83, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyhenicosanoate is sourced from PubChem (CID 155526140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).