6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C55H104O11 — CID 138189992

IUPAC6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(56)63-45-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)65-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47,50-53,55,58-60H,3-46H2,1-2H3,(H,61,62)
InChIKeyJWDFRCHGVPYKJT-UHFFFAOYSA-N
MW941.43 g/mol
LogP13.77
Rot. Bonds49

About 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138189992) has the molecular formula C55H104O11 and a molecular weight of 941.43 g/mol. Its IUPAC name is 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138189992
Molecular FormulaC55H104O11
Molecular Weight941.43 g/mol
Exact Mass940.76
IUPAC Name6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(56)63-45-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)65-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47,50-53,55,58-60H,3-46H2,1-2H3,(H,61,62)
InChIKeyJWDFRCHGVPYKJT-UHFFFAOYSA-N
XLogP13.77
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.43
LogP ≤ 513.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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

3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138211085
3,4,5-trihydroxy-6-(3-pentadecanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138296077
6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138158431
(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102195778
6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138177368
6-(3-docosanoyloxy-2-pentadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138254434
6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138236033
6-[2,3-di(tridecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138277660
6-[2,3-di(docosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138231387
6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138121673
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71464683
6-(2-dodecanoyloxy-3-heptadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138226359

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138189992) is 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JWDFRCHGVPYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(56)63-45-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)65-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47,50-53,55,58-60H,3-46H2,1-2H3,(H,61,62).
What are the key properties of 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 941.43 g/mol, XLogP of 13.77, 49 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138189992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).