2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol

C34H53O4P — CID 130306287

IUPAC2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol
SMILESCC1(C)COP(Oc2c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)OC1
InChIInChI=1S/C34H53O4P/c1-30(2,3)24-16-22(28(35)26(18-24)32(7,8)9)15-23-17-25(31(4,5)6)19-27(33(10,11)12)29(23)38-39-36-20-34(13,14)21-37-39/h16-19,35H,15,20-21H2,1-14H3
InChIKeyZDRVILHLANEVCD-UHFFFAOYSA-N
MW556.77 g/mol
LogP9.85
Rot. Bonds4

About 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol

2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol (PubChem CID 130306287) has the molecular formula C34H53O4P and a molecular weight of 556.77 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol
PubChem CID130306287
Molecular FormulaC34H53O4P
Molecular Weight556.77 g/mol
Exact Mass556.37
IUPAC Name2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol
SMILESCC1(C)COP(Oc2c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)OC1
InChIInChI=1S/C34H53O4P/c1-30(2,3)24-16-22(28(35)26(18-24)32(7,8)9)15-23-17-25(31(4,5)6)19-27(33(10,11)12)29(23)38-39-36-20-34(13,14)21-37-39/h16-19,35H,15,20-21H2,1-14H3
InChIKeyZDRVILHLANEVCD-UHFFFAOYSA-N
XLogP9.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724523
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
CID 139724522
6,8-ditert-butyl-2-[2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(6,8-ditert-butyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]phenoxy]-4H-1,3,2-benzodioxaphosphinine
CID 16756577
5-ethyl-5-propyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane
CID 71218588
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
3,9-bis(2,6-ditert-butyl-4-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 3601357
2,4,8,10-tetratert-butyl-6-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]phenoxy]benzo[d][1,3,2]benzodioxaphosphepine;2,4,8,10-tetratert-butyl-6-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(1,3,2-dioxaphosphinan-2-yloxy)phenyl]phenoxy]benzo[d][1,3,2]benzodioxaphosphepine;2,4,8,10-tetratert-butyl-6-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(1,3,2-dioxaphospholan-2-yloxy)phenyl]phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 159770605
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
CID 139724526
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
octadecyl 3-[3,5-ditert-butyl-4-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
CID 70403009

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol (CID 130306287) is 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol is CC1(C)COP(Oc2c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)OC1.
What is the InChIKey of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol?
The InChIKey is ZDRVILHLANEVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53O4P/c1-30(2,3)24-16-22(28(35)26(18-24)32(7,8)9)15-23-17-25(31(4,5)6)19-27(33(10,11)12)29(23)38-39-36-20-34(13,14)21-37-39/h16-19,35H,15,20-21H2,1-14H3.
What are the key properties of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol?
2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol has a molecular weight of 556.77 g/mol, XLogP of 9.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]methyl]phenol is sourced from PubChem (CID 130306287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).