[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

C14H27O10P — CID 59083626

IUPAC[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)C(C)C
InChIInChI=1S/C14H27O10P/c1-9(2)13(17)21-7-12(24-14(18)10(3)4)8-23-25(19,20)22-6-11(16)5-15/h9-12,15-16H,5-8H2,1-4H3,(H,19,20)
InChIKeyLGBUIAFUUMHAQC-UHFFFAOYSA-N
MW386.33 g/mol
LogP0.24
Rot. Bonds12

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (PubChem CID 59083626) has the molecular formula C14H27O10P and a molecular weight of 386.33 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
PubChem CID59083626
Molecular FormulaC14H27O10P
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)C(C)C
InChIInChI=1S/C14H27O10P/c1-9(2)13(17)21-7-12(24-14(18)10(3)4)8-23-25(19,20)22-6-11(16)5-15/h9-12,15-16H,5-8H2,1-4H3,(H,19,20)
InChIKeyLGBUIAFUUMHAQC-UHFFFAOYSA-N
XLogP0.24
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate
CID 175679099
[(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
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
CID 175855975
CID 175855975
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 134774534
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] octadecanoate
CID 52927205
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] nonanoate
CID 162679656
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 52927161
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate (CID 59083626) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is CC(C)C(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)C(C)C.
What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
The InChIKey is LGBUIAFUUMHAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O10P/c1-9(2)13(17)21-7-12(24-14(18)10(3)4)8-23-25(19,20)22-6-11(16)5-15/h9-12,15-16H,5-8H2,1-4H3,(H,19,20).
What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate?
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate has a molecular weight of 386.33 g/mol, XLogP of 0.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-(2-methylpropanoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 59083626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).