[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate

C39H76O4S — CID 14680588

IUPAC[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)42-35-37(36-44)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,44H,3-36H2,1-2H3/t37-/m1/s1
InChIKeyHQMGGACOVQNLQP-DIPNUNPCSA-N
MW641.10 g/mol
LogP12.89
Rot. Bonds36

About [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate

[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate (PubChem CID 14680588) has the molecular formula C39H76O4S and a molecular weight of 641.10 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate
PubChem CID14680588
Molecular FormulaC39H76O4S
Molecular Weight641.10 g/mol
Exact Mass640.55
IUPAC Name[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H76O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)42-35-37(36-44)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,44H,3-36H2,1-2H3/t37-/m1/s1
InChIKeyHQMGGACOVQNLQP-DIPNUNPCSA-N
XLogP12.89
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.10
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 69310
Tripalmitin
CID 11147
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Tristearin
CID 11146
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CID 62726
Trimyristin
CID 11148
Propylene Glycol Dipelargonate
CID 38855
Triarachidin
CID 522017
Propylene Glycol Dicaprylate
CID 94339
Triundecanoin
CID 83574
1,3-Stearin-2-palmitin
CID 545567
Propylene glycol 1,2-distearate
CID 110800

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate?
The IUPAC name of [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate (CID 14680588) is [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate.
What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate?
The canonical SMILES for [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate?
The InChIKey is HQMGGACOVQNLQP-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H76O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)42-35-37(36-44)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,44H,3-36H2,1-2H3/t37-/m1/s1.
What are the key properties of [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate?
[(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate has a molecular weight of 641.10 g/mol, XLogP of 12.89, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadecanoyloxy-3-sulfanylpropyl] octadecanoate is sourced from PubChem (CID 14680588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).