[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite

C53H94O8P2 — CID 90703470

IUPAC[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OC(c2ccc(CCCCCCCCCCCCCCCCCC)cc2)C(CO)(COP(O)O)COP(O)O)cc1
InChIInChI=1S/C53H94O8P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-37-41-50(42-38-48)52(53(45-54,46-59-62(55)56)47-60-63(57)58)61-51-43-39-49(40-44-51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44,52,54-58H,3-36,45-47H2,1-2H3
InChIKeyFOLUFAPOLKNCFJ-UHFFFAOYSA-N
MW921.27 g/mol
LogP15.85
Rot. Bonds45

About [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite

[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite (PubChem CID 90703470) has the molecular formula C53H94O8P2 and a molecular weight of 921.27 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite
PubChem CID90703470
Molecular FormulaC53H94O8P2
Molecular Weight921.27 g/mol
Exact Mass920.64
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OC(c2ccc(CCCCCCCCCCCCCCCCCC)cc2)C(CO)(COP(O)O)COP(O)O)cc1
InChIInChI=1S/C53H94O8P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-37-41-50(42-38-48)52(53(45-54,46-59-62(55)56)47-60-63(57)58)61-51-43-39-49(40-44-51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44,52,54-58H,3-36,45-47H2,1-2H3
InChIKeyFOLUFAPOLKNCFJ-UHFFFAOYSA-N
XLogP15.85
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.27
LogP ≤ 515.85
H-Bond Donors ≤ 55
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

1-(4-nonylphenoxy)propane-1,2,3-triol
CID 19848413
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
1-(4-octylphenoxy)pentane-1,5-diol
CID 67675377
bis(4-tridecylphenyl)methanol
CID 139673626
2-(4-octylphenoxy)propanoic acid
CID 158773320
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
2-ethoxy-2-(4-nonylphenoxy)acetic acid
CID 100952243
bis(4-pentylphenyl) sulfate
CID 69378529

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite (CID 90703470) is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite is CCCCCCCCCCCCCCCCCCc1ccc(OC(c2ccc(CCCCCCCCCCCCCCCCCC)cc2)C(CO)(COP(O)O)COP(O)O)cc1.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite?
The InChIKey is FOLUFAPOLKNCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94O8P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-37-41-50(42-38-48)52(53(45-54,46-59-62(55)56)47-60-63(57)58)61-51-43-39-49(40-44-51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-44,52,54-58H,3-36,45-47H2,1-2H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite?
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite has a molecular weight of 921.27 g/mol, XLogP of 15.85, 45 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite is sourced from PubChem (CID 90703470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).