2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate

C55H106O8 — CID 123649999

IUPAC2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(OC)C(C)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O8/c1-6-9-12-15-17-19-21-23-25-27-29-34-39-44-52(57)61-47-50(63-54(59)46-41-35-30-28-26-24-22-20-18-16-13-10-7-2)48-62-53(58)45-40-36-31-33-38-43-51(56)55(60-5)49(4)42-37-32-14-11-8-3/h49-51,55-56H,6-48H2,1-5H3
InChIKeyFZCAIRDHGUWCBH-UHFFFAOYSA-N
MW895.44 g/mol
LogP16.05
Rot. Bonds50

About 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate

2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate (PubChem CID 123649999) has the molecular formula C55H106O8 and a molecular weight of 895.44 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate
PubChem CID123649999
Molecular FormulaC55H106O8
Molecular Weight895.44 g/mol
Exact Mass894.79
IUPAC Name2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(OC)C(C)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O8/c1-6-9-12-15-17-19-21-23-25-27-29-34-39-44-52(57)61-47-50(63-54(59)46-41-35-30-28-26-24-22-20-18-16-13-10-7-2)48-62-53(58)45-40-36-31-33-38-43-51(56)55(60-5)49(4)42-37-32-14-11-8-3/h49-51,55-56H,6-48H2,1-5H3
InChIKeyFZCAIRDHGUWCBH-UHFFFAOYSA-N
XLogP16.05
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.44
LogP ≤ 516.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 22-methyltricosanoate
CID 131776489
[(2S)-3-decanoyloxy-2-tetradecanoyloxypropyl] 16-methylheptadecanoate
CID 131779126
[(2R)-1-(19-methylicosanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] henicosanoate
CID 131773317
[(2R)-1-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propan-2-yl] icosanoate
CID 131810931
[(2S)-2,3-bis(12-methyltridecanoyloxy)propyl] heptadecanoate
CID 131813996
[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] heptadecanoate
CID 131778454
[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131779448
[(2R)-3-hexadecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 19-methylicosanoate
CID 131775008
[(2S)-1-(11-methyldodecanoyloxy)-3-tetradecanoyloxypropan-2-yl] henicosanoate
CID 131808685
[(2R)-2-(16-methylheptadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] docosanoate
CID 131810658

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate (CID 123649999) is 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(OC)C(C)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate?
The InChIKey is FZCAIRDHGUWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106O8/c1-6-9-12-15-17-19-21-23-25-27-29-34-39-44-52(57)61-47-50(63-54(59)46-41-35-30-28-26-24-22-20-18-16-13-10-7-2)48-62-53(58)45-40-36-31-33-38-43-51(56)55(60-5)49(4)42-37-32-14-11-8-3/h49-51,55-56H,6-48H2,1-5H3.
What are the key properties of 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate?
2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate has a molecular weight of 895.44 g/mol, XLogP of 16.05, 50 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl 9-hydroxy-10-methoxy-11-methyloctadecanoate is sourced from PubChem (CID 123649999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).