[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate

C46H90O10P- — CID 169049655

IUPAC[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H91O10P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-45(49)53-33-44(34-55-57(51,52)54-32-43(48)31-47)56-46(50)30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44,47-48H,11-34H2,1-10H3,(H,51,52)/p-1/t37?,38?,39?,40?,41?,42?,43?,44-/m1/s1
InChIKeyNJULMYMPKKHCAI-QASOXZEZSA-M
MW834.19 g/mol
LogP11.23
Rot. Bonds38

About [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate

[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate (PubChem CID 169049655) has the molecular formula C46H90O10P- and a molecular weight of 834.19 g/mol. Its IUPAC name is [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
PubChem CID169049655
Molecular FormulaC46H90O10P-
Molecular Weight834.19 g/mol
Exact Mass833.63
IUPAC Name[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H91O10P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-45(49)53-33-44(34-55-57(51,52)54-32-43(48)31-47)56-46(50)30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44,47-48H,11-34H2,1-10H3,(H,51,52)/p-1/t37?,38?,39?,40?,41?,42?,43?,44-/m1/s1
InChIKeyNJULMYMPKKHCAI-QASOXZEZSA-M
XLogP11.23
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.19
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
CID 102215324
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 175266843
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
[(2R)-2-butanoyloxy-3-propanoyloxypropyl] 2,3-dihydroxypropyl phosphate
CID 58264451
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131823298
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate
CID 131823320
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
CID 71528140
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 91547575

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate?
The IUPAC name of [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate (CID 169049655) is [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate.
What is the SMILES notation for [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate?
The canonical SMILES for [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)([O-])OCC(O)CO)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate?
The InChIKey is NJULMYMPKKHCAI-QASOXZEZSA-M. The full InChI is InChI=1S/C46H91O10P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-45(49)53-33-44(34-55-57(51,52)54-32-43(48)31-47)56-46(50)30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44,47-48H,11-34H2,1-10H3,(H,51,52)/p-1/t37?,38?,39?,40?,41?,42?,43?,44-/m1/s1.
What are the key properties of [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate?
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate has a molecular weight of 834.19 g/mol, XLogP of 11.23, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate is sourced from PubChem (CID 169049655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).