2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

C37H64O11P2 — CID 175044934

IUPAC2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C37H60O4.H4O7P2/c1-15-24-17-26(33(3,4)5)30(27(18-24)34(6,7)8)32(37(21-38,22-39)23-40)41-31-28(35(9,10)11)19-25(16-2)20-29(31)36(12,13)14;1-8(2,3)7-9(4,5)6/h17-20,32,38-40H,15-16,21-23H2,1-14H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyUVLBFRLWWNGAMW-UHFFFAOYSA-N
MW746.86 g/mol
LogP7.27
Rot. Bonds11

About 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 175044934) has the molecular formula C37H64O11P2 and a molecular weight of 746.86 g/mol. Its IUPAC name is 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID175044934
Molecular FormulaC37H64O11P2
Molecular Weight746.86 g/mol
Exact Mass746.39
IUPAC Name2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C37H60O4.H4O7P2/c1-15-24-17-26(33(3,4)5)30(27(18-24)34(6,7)8)32(37(21-38,22-39)23-40)41-31-28(35(9,10)11)19-25(16-2)20-29(31)36(12,13)14;1-8(2,3)7-9(4,5)6/h17-20,32,38-40H,15-16,21-23H2,1-14H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyUVLBFRLWWNGAMW-UHFFFAOYSA-N
XLogP7.27
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 57.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 88994831
[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
CID 88994830
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
[3-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-3-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)propyl] dihydrogen phosphite
CID 54404936
[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate
CID 88744745
2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174609351
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
1-tert-butyl-5-ethyl-3-propan-2-yl-2-propan-2-yloxybenzene
CID 159607362
2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 174710130
2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 69284409
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
CID 87117902

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (CID 175044934) is 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is CCc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(CC)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is UVLBFRLWWNGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O4.H4O7P2/c1-15-24-17-26(33(3,4)5)30(27(18-24)34(6,7)8)32(37(21-38,22-39)23-40)41-31-28(35(9,10)11)19-25(16-2)20-29(31)36(12,13)14;1-8(2,3)7-9(4,5)6/h17-20,32,38-40H,15-16,21-23H2,1-14H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 746.86 g/mol, XLogP of 7.27, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 175044934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).