1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate

C51H99O7P3 — CID 146268963

IUPAC1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate
SMILESCCCCCCCCPCCCCCCCC(=O)OCC(COC(=O)CCCCCCCPCCCCCCCC)OC(=O)CCCCCCCC1OC1CPCCCCC
InChIInChI=1S/C51H99O7P3/c1-4-7-10-12-21-30-38-59-40-32-23-15-19-26-35-49(52)55-43-46(44-56-50(53)36-27-20-16-24-33-41-60-39-31-22-13-11-8-5-2)57-51(54)37-28-18-14-17-25-34-47-48(58-47)45-61-42-29-9-6-3/h46-48,59-61H,4-45H2,1-3H3
InChIKeyQNGVGROLSOAYGH-UHFFFAOYSA-N
MW917.27 g/mol
LogP15.11
Rot. Bonds49

About 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate

1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate (PubChem CID 146268963) has the molecular formula C51H99O7P3 and a molecular weight of 917.27 g/mol. Its IUPAC name is 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate.

Molecular Properties

Compound Name1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate
PubChem CID146268963
Molecular FormulaC51H99O7P3
Molecular Weight917.27 g/mol
Exact Mass916.66
IUPAC Name1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate
SMILESCCCCCCCCPCCCCCCCC(=O)OCC(COC(=O)CCCCCCCPCCCCCCCC)OC(=O)CCCCCCCC1OC1CPCCCCC
InChIInChI=1S/C51H99O7P3/c1-4-7-10-12-21-30-38-59-40-32-23-15-19-26-35-49(52)55-43-46(44-56-50(53)36-27-20-16-24-33-41-60-39-31-22-13-11-8-5-2)57-51(54)37-28-18-14-17-25-34-47-48(58-47)45-61-42-29-9-6-3/h46-48,59-61H,4-45H2,1-3H3
InChIKeyQNGVGROLSOAYGH-UHFFFAOYSA-N
XLogP15.11
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.27
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
[3-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate;[2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]-3-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate
CID 157473482
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
[(2R)-2,3-di(octanoyloxy)propyl] nonadecanoate
CID 131817614
(2-heptadecanoyloxy-3-pentadecanoyloxypropyl) pentatriacontanoate
CID 165212006
1,3-di(tetradecanoyloxy)propan-2-yl icosanoate
CID 131753323
[(2R)-3-nonadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131775058
(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
CID 165218826
[(2R)-1-tetradecanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131808559
(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
CID 165234807
[(2R)-3-decanoyloxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 131814143
(3-henicosanoyloxy-2-tricosanoyloxypropyl) hexacosanoate
CID 165224315

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate?
The IUPAC name of 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate (CID 146268963) is 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate.
What is the SMILES notation for 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate?
The canonical SMILES for 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate is CCCCCCCCPCCCCCCCC(=O)OCC(COC(=O)CCCCCCCPCCCCCCCC)OC(=O)CCCCCCCC1OC1CPCCCCC.
What is the InChIKey of 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate?
The InChIKey is QNGVGROLSOAYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99O7P3/c1-4-7-10-12-21-30-38-59-40-32-23-15-19-26-35-49(52)55-43-46(44-56-50(53)36-27-20-16-24-33-41-60-39-31-22-13-11-8-5-2)57-51(54)37-28-18-14-17-25-34-47-48(58-47)45-61-42-29-9-6-3/h46-48,59-61H,4-45H2,1-3H3.
What are the key properties of 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate?
1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate has a molecular weight of 917.27 g/mol, XLogP of 15.11, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(8-octylphosphanyloctanoyloxy)propan-2-yl 8-[3-(pentylphosphanylmethyl)oxiran-2-yl]octanoate is sourced from PubChem (CID 146268963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).