[(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate

C20H39O9P — CID 175679122

IUPAC[(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](C)O)OC(=O)CCCC
InChIInChI=1S/C20H39O9P/c1-4-6-8-9-10-11-13-19(22)26-15-18(29-20(23)12-7-5-2)16-28-30(24,25)27-14-17(3)21/h17-18,21H,4-16H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyQZGTUCTZAHVQGS-ZWKOTPCHSA-N
MW454.50 g/mol
LogP3.90
Rot. Bonds19

About [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate (PubChem CID 175679122) has the molecular formula C20H39O9P and a molecular weight of 454.50 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate.

Molecular Properties

Compound Name[(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate
PubChem CID175679122
Molecular FormulaC20H39O9P
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name[(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](C)O)OC(=O)CCCC
InChIInChI=1S/C20H39O9P/c1-4-6-8-9-10-11-13-19(22)26-15-18(29-20(23)12-7-5-2)16-28-30(24,25)27-14-17(3)21/h17-18,21H,4-16H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyQZGTUCTZAHVQGS-ZWKOTPCHSA-N
XLogP3.90
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-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
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 156933505
[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
CID 156951739
[(2R)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate
CID 131824676
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] icosanoate
CID 156913860
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156914467
[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate
CID 156947431
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
CID 118702664
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] henicosanoate
CID 131825116

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate?
The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate (CID 175679122) is [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate.
What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate?
The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](C)O)OC(=O)CCCC.
What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate?
The InChIKey is QZGTUCTZAHVQGS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H39O9P/c1-4-6-8-9-10-11-13-19(22)26-15-18(29-20(23)12-7-5-2)16-28-30(24,25)27-14-17(3)21/h17-18,21H,4-16H2,1-3H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate?
[(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate has a molecular weight of 454.50 g/mol, XLogP of 3.90, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxypropoxy]phosphoryl]oxy-2-pentanoyloxypropyl] nonanoate is sourced from PubChem (CID 175679122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).