[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate

C31H58O17P2 — CID 172643873

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(=O)CCCC
InChIInChI=1S/C31H58O17P2/c1-5-9-12-13-14-18-31(36)48-27(22-42-29(34)16-10-6-2)24-46-50(39,40)44-20-25(32)19-43-49(37,38)45-23-26(21-41-28(33)15-8-4)47-30(35)17-11-7-3/h25-27,32H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t25-,26+,27+/m0/s1
InChIKeyFOQIPXTUMMWKKT-OYUWMTPXSA-N
MW764.74 g/mol
LogP5.07
Rot. Bonds32

About [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate (PubChem CID 172643873) has the molecular formula C31H58O17P2 and a molecular weight of 764.74 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate
PubChem CID172643873
Molecular FormulaC31H58O17P2
Molecular Weight764.74 g/mol
Exact Mass764.31
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(=O)CCCC
InChIInChI=1S/C31H58O17P2/c1-5-9-12-13-14-18-31(36)48-27(22-42-29(34)16-10-6-2)24-46-50(39,40)44-20-25(32)19-43-49(37,38)45-23-26(21-41-28(33)15-8-4)47-30(35)17-11-7-3/h25-27,32H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t25-,26+,27+/m0/s1
InChIKeyFOQIPXTUMMWKKT-OYUWMTPXSA-N
XLogP5.07
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.74
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate
CID 163183426
[(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
CID 155295744
[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate
CID 163183405
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-undecanoyloxypropyl] octadecanoate
CID 172643869
[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate
CID 163183474
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
CID 156952745
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tricosanoate
CID 156932154
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate
CID 156917087
[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951306
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate
CID 156916183
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
CID 156923073
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] henicosanoate
CID 156909333

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate (CID 172643873) is [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate is CCCCCCCC(=O)O[C@H](COC(=O)CCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(=O)CCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate?
The InChIKey is FOQIPXTUMMWKKT-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H58O17P2/c1-5-9-12-13-14-18-31(36)48-27(22-42-29(34)16-10-6-2)24-46-50(39,40)44-20-25(32)19-43-49(37,38)45-23-26(21-41-28(33)15-8-4)47-30(35)17-11-7-3/h25-27,32H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t25-,26+,27+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate?
[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate has a molecular weight of 764.74 g/mol, XLogP of 5.07, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentanoyloxypropan-2-yl] octanoate is sourced from PubChem (CID 172643873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).