[(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate

C78H148O9 — CID 6454268

IUPAC[(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)C1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H148O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(79)83-69-71(85-74(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77-78(87-76(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72(70-84-77)86-75(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h71-72,77-78H,5-70H2,1-4H3/t71-,72+,77?,78-/m1/s1
InChIKeyPZJDVAKEAKYPHG-UROSWEABSA-N
MW1230.03 g/mol
LogP24.71
Rot. Bonds70

About [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate

[(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate (PubChem CID 6454268) has the molecular formula C78H148O9 and a molecular weight of 1230.03 g/mol. Its IUPAC name is [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate
PubChem CID6454268
Molecular FormulaC78H148O9
Molecular Weight1230.03 g/mol
Exact Mass1229.11
IUPAC Name[(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)C1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H148O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(79)83-69-71(85-74(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77-78(87-76(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72(70-84-77)86-75(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h71-72,77-78H,5-70H2,1-4H3/t71-,72+,77?,78-/m1/s1
InChIKeyPZJDVAKEAKYPHG-UROSWEABSA-N
XLogP24.71
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.03
LogP ≤ 524.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate 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)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate?
The IUPAC name of [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate (CID 6454268) is [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate.
What is the SMILES notation for [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate?
The canonical SMILES for [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)C1OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate?
The InChIKey is PZJDVAKEAKYPHG-UROSWEABSA-N. The full InChI is InChI=1S/C78H148O9/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(79)83-69-71(85-74(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77-78(87-76(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72(70-84-77)86-75(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h71-72,77-78H,5-70H2,1-4H3/t71-,72+,77?,78-/m1/s1.
What are the key properties of [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate?
[(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate has a molecular weight of 1230.03 g/mol, XLogP of 24.71, 70 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3R,4S)-3,4-di(octadecanoyloxy)oxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate is sourced from PubChem (CID 6454268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).