[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate

C54H82O5 — CID 10819187

IUPAC[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-44-52(55)57-46-51(59-53(56)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)47-58-54(48-38-30-27-31-39-48,49-40-32-28-33-41-49)50-42-34-29-35-43-50/h27-35,38-43,51H,3-26,36-37,44-47H2,1-2H3/t51-/m1/s1
InChIKeyDQHJBNXXWPWGBB-NLXJDERGSA-N
MW811.25 g/mol
LogP15.41
Rot. Bonds37

About [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate

[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate (PubChem CID 10819187) has the molecular formula C54H82O5 and a molecular weight of 811.25 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
PubChem CID10819187
Molecular FormulaC54H82O5
Molecular Weight811.25 g/mol
Exact Mass810.62
IUPAC Name[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-44-52(55)57-46-51(59-53(56)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)47-58-54(48-38-30-27-31-39-48,49-40-32-28-33-41-49)50-42-34-29-35-43-50/h27-35,38-43,51H,3-26,36-37,44-47H2,1-2H3/t51-/m1/s1
InChIKeyDQHJBNXXWPWGBB-NLXJDERGSA-N
XLogP15.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.25
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
CID 89011642
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) tricosanoate
CID 165280255
(2-docosanoyloxy-3-octadecanoyloxypropyl) heptacosanoate
CID 165203844
1,3-di(octadecanoyloxy)propan-2-yl docosanoate
CID 131755825
[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773713
(3-octadecanoyloxy-2-tricosanoyloxypropyl) dotriacontanoate
CID 165192705

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate (CID 10819187) is [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate?
The InChIKey is DQHJBNXXWPWGBB-NLXJDERGSA-N. The full InChI is InChI=1S/C54H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-44-52(55)57-46-51(59-53(56)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)47-58-54(48-38-30-27-31-39-48,49-40-32-28-33-41-49)50-42-34-29-35-43-50/h27-35,38-43,51H,3-26,36-37,44-47H2,1-2H3/t51-/m1/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate?
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate has a molecular weight of 811.25 g/mol, XLogP of 15.41, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate is sourced from PubChem (CID 10819187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).