[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate

C42H76O7 — CID 67504758

IUPAC[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)O[C@H]1[C@@H]([C@@H](CO)OC(=O)C=CCCCCCCCCCCCCCCC)OC[C@@H]1O
InChIInChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-38,41-44H,3-30,35-36H2,1-2H3/t37-,38+,41+,42+/m0/s1
InChIKeyCHXIIYKSDCFKLH-NJYHNNHUSA-N
MW693.06 g/mol
LogP10.64
Rot. Bonds34

About [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate

[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate (PubChem CID 67504758) has the molecular formula C42H76O7 and a molecular weight of 693.06 g/mol. Its IUPAC name is [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate
PubChem CID67504758
Molecular FormulaC42H76O7
Molecular Weight693.06 g/mol
Exact Mass692.56
IUPAC Name[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)O[C@H]1[C@@H]([C@@H](CO)OC(=O)C=CCCCCCCCCCCCCCCC)OC[C@@H]1O
InChIInChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-38,41-44H,3-30,35-36H2,1-2H3/t37-,38+,41+,42+/m0/s1
InChIKeyCHXIIYKSDCFKLH-NJYHNNHUSA-N
XLogP10.64
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.06
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate?
The IUPAC name of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate (CID 67504758) is [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate.
What is the SMILES notation for [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate?
The canonical SMILES for [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate is CCCCCCCCCCCCCCCC=CC(=O)O[C@H]1[C@@H]([C@@H](CO)OC(=O)C=CCCCCCCCCCCCCCCC)OC[C@@H]1O.
What is the InChIKey of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate?
The InChIKey is CHXIIYKSDCFKLH-NJYHNNHUSA-N. The full InChI is InChI=1S/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)48-38(35-43)42-41(37(44)36-47-42)49-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-38,41-44H,3-30,35-36H2,1-2H3/t37-,38+,41+,42+/m0/s1.
What are the key properties of [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate?
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate has a molecular weight of 693.06 g/mol, XLogP of 10.64, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-2-enoyloxyethyl]oxolan-3-yl] octadec-2-enoate is sourced from PubChem (CID 67504758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).