[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium

C42H76O7P+ — CID 172859946

IUPAC[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)[C@@H](Cc1ccccc1)[P+](O)(O)O
InChIInChI=1S/C42H76O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)48-37-39(40(50(45,46)47)36-38-32-28-27-29-33-38)49-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,39-40,45-47H,3-26,30-31,34-37H2,1-2H3/q+1/t39?,40-/m1/s1
InChIKeyILPHJGNKWLWUBG-DHPKCYQYSA-N
MW724.04 g/mol
LogP11.75
Rot. Bonds35

About [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium

[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium (PubChem CID 172859946) has the molecular formula C42H76O7P+ and a molecular weight of 724.04 g/mol. Its IUPAC name is [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
PubChem CID172859946
Molecular FormulaC42H76O7P+
Molecular Weight724.04 g/mol
Exact Mass723.53
IUPAC Name[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)[C@@H](Cc1ccccc1)[P+](O)(O)O
InChIInChI=1S/C42H76O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)48-37-39(40(50(45,46)47)36-38-32-28-27-29-33-38)49-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,39-40,45-47H,3-26,30-31,34-37H2,1-2H3/q+1/t39?,40-/m1/s1
InChIKeyILPHJGNKWLWUBG-DHPKCYQYSA-N
XLogP11.75
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.04
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 176872518
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
benzyl heptadecanoate
CID 522569
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
2-methylnonyl 9-phenylnonanoate
CID 153439717
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium?
The IUPAC name of [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium (CID 172859946) is [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium.
What is the SMILES notation for [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium?
The canonical SMILES for [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium is CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)[C@@H](Cc1ccccc1)[P+](O)(O)O.
What is the InChIKey of [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium?
The InChIKey is ILPHJGNKWLWUBG-DHPKCYQYSA-N. The full InChI is InChI=1S/C42H76O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)48-37-39(40(50(45,46)47)36-38-32-28-27-29-33-38)49-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,39-40,45-47H,3-26,30-31,34-37H2,1-2H3/q+1/t39?,40-/m1/s1.
What are the key properties of [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium?
[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium has a molecular weight of 724.04 g/mol, XLogP of 11.75, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium is sourced from PubChem (CID 172859946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).