[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid

C22H48O7P2S — CID 10006826

IUPAC[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
SMILESCCCCCCCCSC[C@@H](COP(=O)(O)OCCCC)OP(=O)(O)CCCCCCC
InChIInChI=1S/C22H48O7P2S/c1-4-7-10-12-14-16-19-32-21-22(20-28-31(25,26)27-17-9-6-3)29-30(23,24)18-15-13-11-8-5-2/h22H,4-21H2,1-3H3,(H,23,24)(H,25,26)/t22-/m1/s1
InChIKeyRCDSJXDFDXUSCM-JOCHJYFZSA-N
MW518.63 g/mol
LogP7.55
Rot. Bonds24

About [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid

[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid (PubChem CID 10006826) has the molecular formula C22H48O7P2S and a molecular weight of 518.63 g/mol. Its IUPAC name is [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid.

Molecular Properties

Compound Name[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
PubChem CID10006826
Molecular FormulaC22H48O7P2S
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
SMILESCCCCCCCCSC[C@@H](COP(=O)(O)OCCCC)OP(=O)(O)CCCCCCC
InChIInChI=1S/C22H48O7P2S/c1-4-7-10-12-14-16-19-32-21-22(20-28-31(25,26)27-17-9-6-3)29-30(23,24)18-15-13-11-8-5-2/h22H,4-21H2,1-3H3,(H,23,24)(H,25,26)/t22-/m1/s1
InChIKeyRCDSJXDFDXUSCM-JOCHJYFZSA-N
XLogP7.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 57.55
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'}

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10458833
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
2-[(2-ethoxy-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-triethylazanium bromide
CID 45266103
2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727792
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
2-[hydroxy-[2-(2-methylsulfonylethoxy)-3-octadecylsulfanylpropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88726765
butyl heptyl hydrogen phosphate
CID 86151412
2-[2,3-bis(3-tetracosylsulfanylpropanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 154706283
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
The IUPAC name of [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid (CID 10006826) is [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid.
What is the SMILES notation for [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
The canonical SMILES for [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid is CCCCCCCCSC[C@@H](COP(=O)(O)OCCCC)OP(=O)(O)CCCCCCC.
What is the InChIKey of [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
The InChIKey is RCDSJXDFDXUSCM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H48O7P2S/c1-4-7-10-12-14-16-19-32-21-22(20-28-31(25,26)27-17-9-6-3)29-30(23,24)18-15-13-11-8-5-2/h22H,4-21H2,1-3H3,(H,23,24)(H,25,26)/t22-/m1/s1.
What are the key properties of [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid has a molecular weight of 518.63 g/mol, XLogP of 7.55, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid is sourced from PubChem (CID 10006826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).