[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite

C34H56O8P2 — CID 54322548

IUPAC[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
SMILESCCCCCCCCc1ccccc1OC(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C34H56O8P2/c1-9-10-11-12-13-14-17-26-18-15-16-19-29(26)42-31(34(22-35,23-40-43(36)37)24-41-44(38)39)30-25(2)20-27(32(3,4)5)21-28(30)33(6,7)8/h15-16,18-21,31,35-39H,9-14,17,22-24H2,1-8H3
InChIKeySSQDBJAPDHFSRP-UHFFFAOYSA-N
MW654.76 g/mol
LogP8.05
Rot. Bonds18

About [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite

[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite (PubChem CID 54322548) has the molecular formula C34H56O8P2 and a molecular weight of 654.76 g/mol. Its IUPAC name is [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite.

Molecular Properties

Compound Name[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
PubChem CID54322548
Molecular FormulaC34H56O8P2
Molecular Weight654.76 g/mol
Exact Mass654.35
IUPAC Name[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
SMILESCCCCCCCCc1ccccc1OC(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C34H56O8P2/c1-9-10-11-12-13-14-17-26-18-15-16-19-29(26)42-31(34(22-35,23-40-43(36)37)24-41-44(38)39)30-25(2)20-27(32(3,4)5)21-28(30)33(6,7)8/h15-16,18-21,31,35-39H,9-14,17,22-24H2,1-8H3
InChIKeySSQDBJAPDHFSRP-UHFFFAOYSA-N
XLogP8.05
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 58.05
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'}

Analyze [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-[2,4-ditert-butyl-3-[1-[2,6-ditert-butyl-3-(18-carboxyoctadecyl)-4-ethylphenoxy]-2,2-bis(dihydroxyphosphanyloxymethyl)-3-hydroxypropyl]-6-ethylphenyl]nonadecanoic acid
CID 54282100
2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
CID 175414345
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite
CID 90703470
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
CID 160501939
(2-tert-butylphenyl) bis(2-nonylphenyl) phosphite
CID 69425077
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 160608742
1-(2-dodecylphenoxy)ethanol
CID 175113805
dihydroxyphosphanyl (2-nonylphenyl) hydrogen phosphite
CID 154111856
[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite
CID 54456572
bis(2-nonylphenyl) hydrogen phosphite
CID 14876803
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-(2-nonylphenoxy)ethanol
CID 21315702
(2-hexylphenyl) propanoate
CID 173224312

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite?
The IUPAC name of [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite (CID 54322548) is [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite.
What is the SMILES notation for [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite?
The canonical SMILES for [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite is CCCCCCCCc1ccccc1OC(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(COP(O)O)COP(O)O.
What is the InChIKey of [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite?
The InChIKey is SSQDBJAPDHFSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O8P2/c1-9-10-11-12-13-14-17-26-18-15-16-19-29(26)42-31(34(22-35,23-40-43(36)37)24-41-44(38)39)30-25(2)20-27(32(3,4)5)21-28(30)33(6,7)8/h15-16,18-21,31,35-39H,9-14,17,22-24H2,1-8H3.
What are the key properties of [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite?
[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite has a molecular weight of 654.76 g/mol, XLogP of 8.05, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite is sourced from PubChem (CID 54322548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).