2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)

C60H124O18P4 — CID 159399027

IUPAC2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
SMILESCC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.CCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C41H84O4.C19H32O4.2H4O5P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(2,3)13-7-8-14(15(9-13)18(4,5)6)16(23)19(10-20,11-21)12-22;2*1-6(2)5-7(3)4/h42-45H,3-39H2,1-2H3;7-9,16,20-23H,10-12H2,1-6H3;2*1-4H
InChIKeyLNCHYVRXKKPYRP-UHFFFAOYSA-N
MW1257.53 g/mol
LogP13.11
Rot. Bonds47

About 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)

2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) (PubChem CID 159399027) has the molecular formula C60H124O18P4 and a molecular weight of 1257.53 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
PubChem CID159399027
Molecular FormulaC60H124O18P4
Molecular Weight1257.53 g/mol
Exact Mass1256.77
IUPAC Name2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
SMILESCC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.CCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C41H84O4.C19H32O4.2H4O5P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(2,3)13-7-8-14(15(9-13)18(4,5)6)16(23)19(10-20,11-21)12-22;2*1-6(2)5-7(3)4/h42-45H,3-39H2,1-2H3;7-9,16,20-23H,10-12H2,1-6H3;2*1-4H
InChIKeyLNCHYVRXKKPYRP-UHFFFAOYSA-N
XLogP13.11
TPSA342.14 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.53
LogP ≤ 513.11
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

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

bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158240195
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
CID 159964077
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 159607866
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
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159433660
1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158149561
dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol
CID 158497128
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
tris[2,2-bis(2,4-ditert-butylphenyl)tetradecyl] phosphite
CID 88523927
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 158251127

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
The IUPAC name of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) (CID 159399027) is 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite).
What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
The canonical SMILES for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) is CC(C)(C)c1ccc(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.CCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
The InChIKey is LNCHYVRXKKPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O4.C19H32O4.2H4O5P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17(2,3)13-7-8-14(15(9-13)18(4,5)6)16(23)19(10-20,11-21)12-22;2*1-6(2)5-7(3)4/h42-45H,3-39H2,1-2H3;7-9,16,20-23H,10-12H2,1-6H3;2*1-4H.
What are the key properties of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) has a molecular weight of 1257.53 g/mol, XLogP of 13.11, 47 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) is sourced from PubChem (CID 159399027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).