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

C25H48O7 — CID 155518017

IUPAC(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate
SMILESCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)COC(C)=O
InChIInChI=1S/C25H48O7/c1-3-4-5-6-7-8-9-10-11-12-15-22(27)16-13-14-17-23(28)18-25(30)32-20-24(29)19-31-21(2)26/h22-24,27-29H,3-20H2,1-2H3/t22-,23-,24?/m1/s1
InChIKeyDACWNGIUPVAFTQ-YOQGVNIDSA-N
MW460.65 g/mol
LogP4.44
Rot. Bonds22

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

(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate (PubChem CID 155518017) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate
PubChem CID155518017
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate
SMILESCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)COC(C)=O
InChIInChI=1S/C25H48O7/c1-3-4-5-6-7-8-9-10-11-12-15-22(27)16-13-14-17-23(28)18-25(30)32-20-24(29)19-31-21(2)26/h22-24,27-29H,3-20H2,1-2H3/t22-,23-,24?/m1/s1
InChIKeyDACWNGIUPVAFTQ-YOQGVNIDSA-N
XLogP4.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.44
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-dihydroxyicosanoate?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate (CID 155518017) is (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate is CCCCCCCCCCCC[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-dihydroxyicosanoate?
The InChIKey is DACWNGIUPVAFTQ-YOQGVNIDSA-N. The full InChI is InChI=1S/C25H48O7/c1-3-4-5-6-7-8-9-10-11-12-15-22(27)16-13-14-17-23(28)18-25(30)32-20-24(29)19-31-21(2)26/h22-24,27-29H,3-20H2,1-2H3/t22-,23-,24?/m1/s1.
What are the key properties of (3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate?
(3-acetyloxy-2-hydroxypropyl) (3R,8R)-3,8-dihydroxyicosanoate has a molecular weight of 460.65 g/mol, XLogP of 4.44, 22 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-dihydroxyicosanoate is sourced from PubChem (CID 155518017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).