(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid

C38H64O13 — CID 54734276

IUPAC(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)C(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C38H64O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(40)49-34(36(44)45)35(38(47)48-27-28(39)33-31(42)32(43)37(46)51-33)50-30(41)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,33-35,39,42-43H,3-27H2,1-2H3,(H,44,45)/t28-,33+,34+,35+/m0/s1
InChIKeyLBSATFFSGILWOM-MFKFKKEGSA-N
MW728.92 g/mol
LogP7.45
Rot. Bonds32

About (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid

(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid (PubChem CID 54734276) has the molecular formula C38H64O13 and a molecular weight of 728.92 g/mol. Its IUPAC name is (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid
PubChem CID54734276
Molecular FormulaC38H64O13
Molecular Weight728.92 g/mol
Exact Mass728.43
IUPAC Name(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)C(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C38H64O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(40)49-34(36(44)45)35(38(47)48-27-28(39)33-31(42)32(43)37(46)51-33)50-30(41)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,33-35,39,42-43H,3-27H2,1-2H3,(H,44,45)/t28-,33+,34+,35+/m0/s1
InChIKeyLBSATFFSGILWOM-MFKFKKEGSA-N
XLogP7.45
TPSA203.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
CID 54686379
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 102178563
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
CID 68752809
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
CID 66645202

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid?
The IUPAC name of (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid (CID 54734276) is (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid.
What is the SMILES notation for (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid?
The canonical SMILES for (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid is CCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)C(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid?
The InChIKey is LBSATFFSGILWOM-MFKFKKEGSA-N. The full InChI is InChI=1S/C38H64O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(40)49-34(36(44)45)35(38(47)48-27-28(39)33-31(42)32(43)37(46)51-33)50-30(41)26-24-22-20-18-16-14-12-10-8-6-4-2/h28,33-35,39,42-43H,3-27H2,1-2H3,(H,44,45)/t28-,33+,34+,35+/m0/s1.
What are the key properties of (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid?
(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid has a molecular weight of 728.92 g/mol, XLogP of 7.45, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid is sourced from PubChem (CID 54734276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).