[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate

C26H40O10P2 — CID 88744745

IUPAC[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate
SMILESCc1cc(C(C)(C)C)c(C(Oc2ccccc2)C(CO)(CO)COP(=O)(O)OP(=O)(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C26H40O10P2/c1-18-13-20(24(2,3)4)22(21(14-18)25(5,6)7)23(35-19-11-9-8-10-12-19)26(15-27,16-28)17-34-38(32,33)36-37(29,30)31/h8-14,23,27-28H,15-17H2,1-7H3,(H,32,33)(H2,29,30,31)
InChIKeyVPXDNVRPDRZDRH-UHFFFAOYSA-N
MW574.54 g/mol
LogP4.91
Rot. Bonds11

About [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate

[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate (PubChem CID 88744745) has the molecular formula C26H40O10P2 and a molecular weight of 574.54 g/mol. Its IUPAC name is [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate
PubChem CID88744745
Molecular FormulaC26H40O10P2
Molecular Weight574.54 g/mol
Exact Mass574.21
IUPAC Name[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate
SMILESCc1cc(C(C)(C)C)c(C(Oc2ccccc2)C(CO)(CO)COP(=O)(O)OP(=O)(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C26H40O10P2/c1-18-13-20(24(2,3)4)22(21(14-18)25(5,6)7)23(35-19-11-9-8-10-12-19)26(15-27,16-28)17-34-38(32,33)36-37(29,30)31/h8-14,23,27-28H,15-17H2,1-7H3,(H,32,33)(H2,29,30,31)
InChIKeyVPXDNVRPDRZDRH-UHFFFAOYSA-N
XLogP4.91
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 54.91
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

[3-(2,6-ditert-butylphenoxy)-3-(2,6-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
CID 88994830
2-[(2,6-ditert-butylphenoxy)-(2,6-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 88994831
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
[[4-[2-tert-butyl-3-[2-[2-tert-butyl-3-[4-[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxyphenyl]-5-methylphenyl]propan-2-yl]-5-methylphenyl]phenoxy]-hydroxyphosphoryl] phenyl hydrogen phosphate
CID 87081616
2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;phosphono dihydrogen phosphate
CID 159986378
[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
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
[1,1-bis(2,4-ditert-butylphenyl)-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] [3-(2,6-ditert-butyl-4-methylphenoxy)-3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propyl] hydrogen phosphite
CID 130332096
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
2-phenoxypropyl dihydrogen phosphate
CID 21023142
[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
CID 22755389
methane;phenyl phosphono hydrogen phosphate
CID 88820079

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate?
The IUPAC name of [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate (CID 88744745) is [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate.
What is the SMILES notation for [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate?
The canonical SMILES for [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate is Cc1cc(C(C)(C)C)c(C(Oc2ccccc2)C(CO)(CO)COP(=O)(O)OP(=O)(O)O)c(C(C)(C)C)c1.
What is the InChIKey of [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate?
The InChIKey is VPXDNVRPDRZDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O10P2/c1-18-13-20(24(2,3)4)22(21(14-18)25(5,6)7)23(35-19-11-9-8-10-12-19)26(15-27,16-28)17-34-38(32,33)36-37(29,30)31/h8-14,23,27-28H,15-17H2,1-7H3,(H,32,33)(H2,29,30,31).
What are the key properties of [3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate?
[3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate has a molecular weight of 574.54 g/mol, XLogP of 4.91, 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-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-3-phenoxypropyl] phosphono hydrogen phosphate is sourced from PubChem (CID 88744745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).