[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate

C15H29O11P — CID 175679099

IUPAC[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate
SMILESCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC[C@H](C)O
InChIInChI=1S/C15H29O11P/c1-3-4-14(19)23-9-13(26-15(20)6-5-11(2)17)10-25-27(21,22)24-8-12(18)7-16/h11-13,16-18H,3-10H2,1-2H3,(H,21,22)/t11-,12-,13+/m0/s1
InChIKeySZIKKLSZLJOTEM-RWMBFGLXSA-N
MW416.36 g/mol
LogP-0.11
Rot. Bonds15

About [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate

[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate (PubChem CID 175679099) has the molecular formula C15H29O11P and a molecular weight of 416.36 g/mol. Its IUPAC name is [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate.

Molecular Properties

Compound Name[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate
PubChem CID175679099
Molecular FormulaC15H29O11P
Molecular Weight416.36 g/mol
Exact Mass416.14
IUPAC Name[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate
SMILESCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC[C@H](C)O
InChIInChI=1S/C15H29O11P/c1-3-4-14(19)23-9-13(26-15(20)6-5-11(2)17)10-25-27(21,22)24-8-12(18)7-16/h11-13,16-18H,3-10H2,1-2H3,(H,21,22)/t11-,12-,13+/m0/s1
InChIKeySZIKKLSZLJOTEM-RWMBFGLXSA-N
XLogP-0.11
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate
CID 138297774
[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate
CID 138264441
[1-decanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
CID 133030837
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 56968496
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate?
The IUPAC name of [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate (CID 175679099) is [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate.
What is the SMILES notation for [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate?
The canonical SMILES for [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate is CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC[C@H](C)O.
What is the InChIKey of [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate?
The InChIKey is SZIKKLSZLJOTEM-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H29O11P/c1-3-4-14(19)23-9-13(26-15(20)6-5-11(2)17)10-25-27(21,22)24-8-12(18)7-16/h11-13,16-18H,3-10H2,1-2H3,(H,21,22)/t11-,12-,13+/m0/s1.
What are the key properties of [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate?
[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate has a molecular weight of 416.36 g/mol, XLogP of -0.11, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate is sourced from PubChem (CID 175679099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).