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

C41H76O11 — CID 154573296

IUPAC(2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)49-31-33(32-50-41-38(46)36(44)37(45)39(52-41)40(47)48)51-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-39,41,44-46H,3-32H2,1-2H3,(H,47,48)/t33?,36-,37+,38+,39+,41+/m0/s1
InChIKeyXKFWVSGJKGQHGH-FCCUSSKCSA-N
MW745.05 g/mol
LogP8.31
Rot. Bonds35

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

(2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154573296) has the molecular formula C41H76O11 and a molecular weight of 745.05 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154573296
Molecular FormulaC41H76O11
Molecular Weight745.05 g/mol
Exact Mass744.54
IUPAC Name(2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)49-31-33(32-50-41-38(46)36(44)37(45)39(52-41)40(47)48)51-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-39,41,44-46H,3-32H2,1-2H3,(H,47,48)/t33?,36-,37+,38+,39+,41+/m0/s1
InChIKeyXKFWVSGJKGQHGH-FCCUSSKCSA-N
XLogP8.31
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154573296) is (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XKFWVSGJKGQHGH-FCCUSSKCSA-N. The full InChI is InChI=1S/C41H76O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)49-31-33(32-50-41-38(46)36(44)37(45)39(52-41)40(47)48)51-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-39,41,44-46H,3-32H2,1-2H3,(H,47,48)/t33?,36-,37+,38+,39+,41+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 745.05 g/mol, XLogP of 8.31, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-[2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154573296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).