[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate

C27H48O8 — CID 171121246

IUPAC[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate
SMILESCCCCCCC[C@@H](CCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H48O8/c1-5-6-7-11-14-17-25(34-23(3)29)18-15-12-9-8-10-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3/t25-,26-/m0/s1
InChIKeyBYBRYCIBUKIVHW-UIOOFZCWSA-N
MW500.67 g/mol
LogP5.83
Rot. Bonds22

About [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate

[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate (PubChem CID 171121246) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate.

Molecular Properties

Compound Name[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate
PubChem CID171121246
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate
SMILESCCCCCCC[C@@H](CCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H48O8/c1-5-6-7-11-14-17-25(34-23(3)29)18-15-12-9-8-10-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3/t25-,26-/m0/s1
InChIKeyBYBRYCIBUKIVHW-UIOOFZCWSA-N
XLogP5.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate?
The IUPAC name of [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate (CID 171121246) is [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate.
What is the SMILES notation for [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate?
The canonical SMILES for [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate is CCCCCCC[C@@H](CCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate?
The InChIKey is BYBRYCIBUKIVHW-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H48O8/c1-5-6-7-11-14-17-25(34-23(3)29)18-15-12-9-8-10-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate?
[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate has a molecular weight of 500.67 g/mol, XLogP of 5.83, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate is sourced from PubChem (CID 171121246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).