[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate

C31H45O8P — CID 165342805

IUPAC[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)CCCCCCC
InChIInChI=1S/C31H45O8P/c1-3-5-7-9-17-23-30(32)35-25-29(37-31(33)24-18-10-8-6-4-2)26-36-40(34,38-27-19-13-11-14-20-27)39-28-21-15-12-16-22-28/h11-16,19-22,29H,3-10,17-18,23-26H2,1-2H3/t29-/m1/s1
InChIKeyJDXYOOYYJCRZNY-GDLZYMKVSA-N
MW576.67 g/mol
LogP8.45
Rot. Bonds22

About [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate

[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate (PubChem CID 165342805) has the molecular formula C31H45O8P and a molecular weight of 576.67 g/mol. Its IUPAC name is [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate.

Molecular Properties

Compound Name[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
PubChem CID165342805
Molecular FormulaC31H45O8P
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC Name[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)CCCCCCC
InChIInChI=1S/C31H45O8P/c1-3-5-7-9-17-23-30(32)35-25-29(37-31(33)24-18-10-8-6-4-2)26-36-40(34,38-27-19-13-11-14-20-27)39-28-21-15-12-16-22-28/h11-16,19-22,29H,3-10,17-18,23-26H2,1-2H3/t29-/m1/s1
InChIKeyJDXYOOYYJCRZNY-GDLZYMKVSA-N
XLogP8.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 58.45
H-Bond Donors ≤ 50
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)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate
CID 75067300
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate
CID 16747450
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate
CID 134768254
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 75962409
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 131821861
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
CID 155801611
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate?
The IUPAC name of [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate (CID 165342805) is [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate.
What is the SMILES notation for [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate?
The canonical SMILES for [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate is CCCCCCCC(=O)OC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate?
The InChIKey is JDXYOOYYJCRZNY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H45O8P/c1-3-5-7-9-17-23-30(32)35-25-29(37-31(33)24-18-10-8-6-4-2)26-36-40(34,38-27-19-13-11-14-20-27)39-28-21-15-12-16-22-28/h11-16,19-22,29H,3-10,17-18,23-26H2,1-2H3/t29-/m1/s1.
What are the key properties of [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate?
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate has a molecular weight of 576.67 g/mol, XLogP of 8.45, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate is sourced from PubChem (CID 165342805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).