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)

C58H104O18P4 — CID 159433660

IUPAC1,1-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)
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C35H56O4.C23H40O4.2H4O5P2/c1-22-15-24(30(3,4)5)17-26(32(9,10)11)28(22)35(39,34(19-36,20-37)21-38)29-23(2)16-25(31(6,7)8)18-27(29)33(12,13)14;1-20(2,3)15-10-16(21(4,5)6)18(17(11-15)22(7,8)9)19(27)23(12-24,13-25)14-26;2*1-6(2)5-7(3)4/h15-18,36-39H,19-21H2,1-14H3;10-11,19,24-27H,12-14H2,1-9H3;2*1-4H
InChIKeyLRHKMNGHQVFHAH-UHFFFAOYSA-N
MW1213.35 g/mol
LogP9.12
Rot. Bonds15

About 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)

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) (PubChem CID 159433660) has the molecular formula C58H104O18P4 and a molecular weight of 1213.35 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1,1-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)
PubChem CID159433660
Molecular FormulaC58H104O18P4
Molecular Weight1213.35 g/mol
Exact Mass1212.62
IUPAC Name1,1-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)
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C35H56O4.C23H40O4.2H4O5P2/c1-22-15-24(30(3,4)5)17-26(32(9,10)11)28(22)35(39,34(19-36,20-37)21-38)29-23(2)16-25(31(6,7)8)18-27(29)33(12,13)14;1-20(2,3)15-10-16(21(4,5)6)18(17(11-15)22(7,8)9)19(27)23(12-24,13-25)14-26;2*1-6(2)5-7(3)4/h15-18,36-39H,19-21H2,1-14H3;10-11,19,24-27H,12-14H2,1-9H3;2*1-4H
InChIKeyLRHKMNGHQVFHAH-UHFFFAOYSA-N
XLogP9.12
TPSA342.14 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.35
LogP ≤ 59.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
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
1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175744426
1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161318718
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 161406236
1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158991670
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
1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175796079
dihydroxyphosphanyl dihydrogen phosphite;methyl 3-[3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(3-methoxy-3-oxopropyl)phenyl]-1,3-dihydroxy-2,2-bis(hydroxymethyl)propyl]phenyl]propanoate
CID 157061986
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175739061

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)(C)c1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O.
What is the InChIKey of 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)?
The InChIKey is LRHKMNGHQVFHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4.C23H40O4.2H4O5P2/c1-22-15-24(30(3,4)5)17-26(32(9,10)11)28(22)35(39,34(19-36,20-37)21-38)29-23(2)16-25(31(6,7)8)18-27(29)33(12,13)14;1-20(2,3)15-10-16(21(4,5)6)18(17(11-15)22(7,8)9)19(27)23(12-24,13-25)14-26;2*1-6(2)5-7(3)4/h15-18,36-39H,19-21H2,1-14H3;10-11,19,24-27H,12-14H2,1-9H3;2*1-4H.
What are the key properties of 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)?
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) has a molecular weight of 1213.35 g/mol, XLogP of 9.12, 15 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159433660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).