[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate

C25H50BrO7PS — CID 88695010

IUPAC[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate
SMILESCCCCCCCCCCCCCCCCC(C)SCC(COP(=O)(O)OCCBr)OC(=O)OC
InChIInChI=1S/C25H50BrO7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)35-22-24(33-25(27)30-3)21-32-34(28,29)31-20-19-26/h23-24H,4-22H2,1-3H3,(H,28,29)
InChIKeyROSVUAMEOSDYJM-UHFFFAOYSA-N
MW605.61 g/mol
LogP8.66
Rot. Bonds25

About [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate

[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate (PubChem CID 88695010) has the molecular formula C25H50BrO7PS and a molecular weight of 605.61 g/mol. Its IUPAC name is [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate.

Molecular Properties

Compound Name[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate
PubChem CID88695010
Molecular FormulaC25H50BrO7PS
Molecular Weight605.61 g/mol
Exact Mass604.22
IUPAC Name[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate
SMILESCCCCCCCCCCCCCCCCC(C)SCC(COP(=O)(O)OCCBr)OC(=O)OC
InChIInChI=1S/C25H50BrO7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)35-22-24(33-25(27)30-3)21-32-34(28,29)31-20-19-26/h23-24H,4-22H2,1-3H3,(H,28,29)
InChIKeyROSVUAMEOSDYJM-UHFFFAOYSA-N
XLogP8.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
CID 11124937
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
2-[2-ethoxycarbonyloxyoctadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 88691775
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid
CID 54015026
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10006826
3-bromopropyl octyl hydrogen phosphate
CID 170336027
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275

Frequently Asked Questions

What is the IUPAC name of [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate?
The IUPAC name of [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate (CID 88695010) is [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate.
What is the SMILES notation for [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate?
The canonical SMILES for [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate is CCCCCCCCCCCCCCCCC(C)SCC(COP(=O)(O)OCCBr)OC(=O)OC.
What is the InChIKey of [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate?
The InChIKey is ROSVUAMEOSDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50BrO7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)35-22-24(33-25(27)30-3)21-32-34(28,29)31-20-19-26/h23-24H,4-22H2,1-3H3,(H,28,29).
What are the key properties of [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate?
[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate has a molecular weight of 605.61 g/mol, XLogP of 8.66, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate is sourced from PubChem (CID 88695010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).