[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate

C21H41O10P — CID 172653962

IUPAC[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C21H41O10P/c1-3-5-7-9-11-13-21(25)31-19(16-28-20(24)12-10-8-6-4-2)17-30-32(26,27)29-15-18(23)14-22/h18-19,22-23H,3-17H2,1-2H3,(H,26,27)/t18-,19+/m1/s1
InChIKeyVOCBXBUKJVZZKO-MOPGFXCFSA-N
MW484.52 g/mol
LogP3.26
Rot. Bonds21

About [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate

[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate (PubChem CID 172653962) has the molecular formula C21H41O10P and a molecular weight of 484.52 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
PubChem CID172653962
Molecular FormulaC21H41O10P
Molecular Weight484.52 g/mol
Exact Mass484.24
IUPAC Name[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C21H41O10P/c1-3-5-7-9-11-13-21(25)31-19(16-28-20(24)12-10-8-6-4-2)17-30-32(26,27)29-15-18(23)14-22/h18-19,22-23H,3-17H2,1-2H3,(H,26,27)/t18-,19+/m1/s1
InChIKeyVOCBXBUKJVZZKO-MOPGFXCFSA-N
XLogP3.26
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-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-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(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
[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 [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
The IUPAC name of [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate (CID 172653962) is [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
The canonical SMILES for [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate is CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@H](O)CO.
What is the InChIKey of [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
The InChIKey is VOCBXBUKJVZZKO-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H41O10P/c1-3-5-7-9-11-13-21(25)31-19(16-28-20(24)12-10-8-6-4-2)17-30-32(26,27)29-15-18(23)14-22/h18-19,22-23H,3-17H2,1-2H3,(H,26,27)/t18-,19+/m1/s1.
What are the key properties of [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate has a molecular weight of 484.52 g/mol, XLogP of 3.26, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate is sourced from PubChem (CID 172653962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).