[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate

C38H75O8P — CID 71737821

IUPAC[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C38H75O8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(40)46-36(34-45-47(41,42)43)33-44-37(39)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,41,42,43)/t35-,36-/m1/s1
InChIKeyDHZGLVWUKHQXOO-LQFQNGICSA-N
MW690.98 g/mol
LogP11.54
Rot. Bonds36

About [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate (PubChem CID 71737821) has the molecular formula C38H75O8P and a molecular weight of 690.98 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
PubChem CID71737821
Molecular FormulaC38H75O8P
Molecular Weight690.98 g/mol
Exact Mass690.52
IUPAC Name[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C38H75O8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(40)46-36(34-45-47(41,42)43)33-44-37(39)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,41,42,43)/t35-,36-/m1/s1
InChIKeyDHZGLVWUKHQXOO-LQFQNGICSA-N
XLogP11.54
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.98
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
CID 131822338
[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
CID 131822477
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553
[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
CID 131822557
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
CID 131822348
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138128711
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
CID 133021328

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate (CID 71737821) is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate?
The InChIKey is DHZGLVWUKHQXOO-LQFQNGICSA-N. The full InChI is InChI=1S/C38H75O8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(40)46-36(34-45-47(41,42)43)33-44-37(39)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,41,42,43)/t35-,36-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate?
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate has a molecular weight of 690.98 g/mol, XLogP of 11.54, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate is sourced from PubChem (CID 71737821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).