2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine

C29H46NO3P — CID 145362093

IUPAC2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine
SMILESCC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc2c1OC2(C)C.NOP
InChIInChI=1S/C29H42O2.H4NOP/c1-17(20-13-18(26(2,3)4)15-22(24(20)30)28(8,9)10)21-14-19(27(5,6)7)16-23-25(21)31-29(23,11)12;1-2-3/h13-17,30H,1-12H3;1,3H2
InChIKeyNUDYUMYONSKLFB-UHFFFAOYSA-N
MW487.67 g/mol
LogP7.73
Rot. Bonds2

About 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine

2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine (PubChem CID 145362093) has the molecular formula C29H46NO3P and a molecular weight of 487.67 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine
PubChem CID145362093
Molecular FormulaC29H46NO3P
Molecular Weight487.67 g/mol
Exact Mass487.32
IUPAC Name2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine
SMILESCC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc2c1OC2(C)C.NOP
InChIInChI=1S/C29H42O2.H4NOP/c1-17(20-13-18(26(2,3)4)15-22(24(20)30)28(8,9)10)21-14-19(27(5,6)7)16-23-25(21)31-29(23,11)12;1-2-3/h13-17,30H,1-12H3;1,3H2
InChIKeyNUDYUMYONSKLFB-UHFFFAOYSA-N
XLogP7.73
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine with MolForge

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Related Compounds

bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
CID 58798048
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]ethyl]phenol
CID 139721792

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine?
The IUPAC name of 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine (CID 145362093) is 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine is CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc2c1OC2(C)C.NOP.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine?
The InChIKey is NUDYUMYONSKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2.H4NOP/c1-17(20-13-18(26(2,3)4)15-22(24(20)30)28(8,9)10)21-14-19(27(5,6)7)16-23-25(21)31-29(23,11)12;1-2-3/h13-17,30H,1-12H3;1,3H2.
What are the key properties of 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine?
2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine has a molecular weight of 487.67 g/mol, XLogP of 7.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-(3-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1,3,5-trien-5-yl)ethyl]phenol;O-phosphanylhydroxylamine is sourced from PubChem (CID 145362093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).