2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

C33H56O11P2 — CID 88994831

IUPAC2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(c1c(C(C)(C)C)cccc1C(C)(C)C)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C33H52O4.H4O7P2/c1-29(2,3)22-15-13-16-23(30(4,5)6)26(22)28(33(19-34,20-35)21-36)37-27-24(31(7,8)9)17-14-18-25(27)32(10,11)12;1-8(2,3)7-9(4,5)6/h13-18,28,34-36H,19-21H2,1-12H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyPORHDRWFUPSALA-UHFFFAOYSA-N
MW690.75 g/mol
LogP6.15
Rot. Bonds9

About 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 88994831) has the molecular formula C33H56O11P2 and a molecular weight of 690.75 g/mol. Its IUPAC name is 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID88994831
Molecular FormulaC33H56O11P2
Molecular Weight690.75 g/mol
Exact Mass690.33
IUPAC Name2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1OC(c1c(C(C)(C)C)cccc1C(C)(C)C)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C33H52O4.H4O7P2/c1-29(2,3)22-15-13-16-23(30(4,5)6)26(22)28(33(19-34,20-35)21-36)37-27-24(31(7,8)9)17-14-18-25(27)32(10,11)12;1-8(2,3)7-9(4,5)6/h13-18,28,34-36H,19-21H2,1-12H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyPORHDRWFUPSALA-UHFFFAOYSA-N
XLogP6.15
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 56.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (CID 88994831) is 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is CC(C)(C)c1cccc(C(C)(C)C)c1OC(c1c(C(C)(C)C)cccc1C(C)(C)C)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is PORHDRWFUPSALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4.H4O7P2/c1-29(2,3)22-15-13-16-23(30(4,5)6)26(22)28(33(19-34,20-35)21-36)37-27-24(31(7,8)9)17-14-18-25(27)32(10,11)12;1-8(2,3)7-9(4,5)6/h13-18,28,34-36H,19-21H2,1-12H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 690.75 g/mol, XLogP of 6.15, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 88994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).