[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate

C31H50O6 — CID 140818590

IUPAC[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H50O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(32)36-27(3)31(34)37-26(2)30(33)35-25-28-22-19-18-20-23-28/h18-20,22-23,26-27H,4-17,21,24-25H2,1-3H3/t26-,27-/m0/s1
InChIKeyGTAIDVINCYHVRD-SVBPBHIXSA-N
MW518.74 g/mol
LogP7.85
Rot. Bonds22

About [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate

[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate (PubChem CID 140818590) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
PubChem CID140818590
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H50O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(32)36-27(3)31(34)37-26(2)30(33)35-25-28-22-19-18-20-23-28/h18-20,22-23,26-27H,4-17,21,24-25H2,1-3H3/t26-,27-/m0/s1
InChIKeyGTAIDVINCYHVRD-SVBPBHIXSA-N
XLogP7.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate 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

benzyl heptadecanoate
CID 522569
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
benzyl 4-(1-hexanoyloxyethyl)benzoate
CID 14597166
benzyl 12-methoxyoctadecanoate
CID 174381311

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate (CID 140818590) is [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate?
The InChIKey is GTAIDVINCYHVRD-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H50O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(32)36-27(3)31(34)37-26(2)30(33)35-25-28-22-19-18-20-23-28/h18-20,22-23,26-27H,4-17,21,24-25H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate?
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate has a molecular weight of 518.74 g/mol, XLogP of 7.85, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 140818590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).