[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

C33H54O10P2 — CID 88994830

IUPAC[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(c1c(C(C)(C)C)cccc1C(C)(C)C)C(CO)(CO)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C33H54O10P2/c1-29(2,3)22-15-13-16-23(30(4,5)6)26(22)28(33(19-34,20-35)21-41-45(39,40)43-44(36,37)38)42-27-24(31(7,8)9)17-14-18-25(27)32(10,11)12/h13-18,28,34-35H,19-21H2,1-12H3,(H,39,40)(H2,36,37,38)
InChIKeyROLMEKHXKZWFDV-UHFFFAOYSA-N
MW672.73 g/mol
LogP7.19
Rot. Bonds11

About [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (PubChem CID 88994830) has the molecular formula C33H54O10P2 and a molecular weight of 672.73 g/mol. Its IUPAC name is [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
PubChem CID88994830
Molecular FormulaC33H54O10P2
Molecular Weight672.73 g/mol
Exact Mass672.32
IUPAC Name[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(c1c(C(C)(C)C)cccc1C(C)(C)C)C(CO)(CO)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C33H54O10P2/c1-29(2,3)22-15-13-16-23(30(4,5)6)26(22)28(33(19-34,20-35)21-41-45(39,40)43-44(36,37)38)42-27-24(31(7,8)9)17-14-18-25(27)32(10,11)12/h13-18,28,34-35H,19-21H2,1-12H3,(H,39,40)(H2,36,37,38)
InChIKeyROLMEKHXKZWFDV-UHFFFAOYSA-N
XLogP7.19
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 57.19
H-Bond Donors ≤ 55
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-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate
CID 88744745
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
[3-[2,3-bis(prop-2-enyl)phenoxy]-3-[2,3-bis(prop-2-enyl)phenyl]-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
CID 87378214
[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
CID 22755389
2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate
CID 159986378
2-(2,3-dimethylphenyl)propan-2-yl phosphono hydrogen phosphate
CID 154379254
[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
phosphono (2,3,4-trihydroxy-3-methylbutyl) hydrogen phosphate
CID 174720285
2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 69284409
[(2E,6E)-8-(2-tert-butylanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 102400522
2-[[2-(2,6-ditert-butylphenyl)-4-methylphenoxy]-[2-(2,6-ditert-butylphenyl)-4-methylphenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 170156837

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The IUPAC name of [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (CID 88994830) is [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.
What is the SMILES notation for [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The canonical SMILES for [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is CC(C)(C)c1cccc(C(C)(C)C)c1OC(c1c(C(C)(C)C)cccc1C(C)(C)C)C(CO)(CO)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The InChIKey is ROLMEKHXKZWFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O10P2/c1-29(2,3)22-15-13-16-23(30(4,5)6)26(22)28(33(19-34,20-35)21-41-45(39,40)43-44(36,37)38)42-27-24(31(7,8)9)17-14-18-25(27)32(10,11)12/h13-18,28,34-35H,19-21H2,1-12H3,(H,39,40)(H2,36,37,38).
What are the key properties of [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate has a molecular weight of 672.73 g/mol, XLogP of 7.19, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is sourced from PubChem (CID 88994830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).