5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol

C26H30O6 — CID 156563736

IUPAC5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol
SMILESCOc1cc(Cc2cc(O)c(C)c(C)c2O)c(O)c(-c2cc(O)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C26H30O6/c1-13-14(2)23(29)16(9-22(13)28)7-15-8-18(32-6)12-20(24(15)30)19-10-17(27)11-21(25(19)31)26(3,4)5/h8-12,27-31H,7H2,1-6H3
InChIKeyRMMIJQKHXSXMPA-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.40
Rot. Bonds4

About 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol

5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol (PubChem CID 156563736) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol.

Molecular Properties

Compound Name5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol
PubChem CID156563736
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol
SMILESCOc1cc(Cc2cc(O)c(C)c(C)c2O)c(O)c(-c2cc(O)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C26H30O6/c1-13-14(2)23(29)16(9-22(13)28)7-15-8-18(32-6)12-20(24(15)30)19-10-17(27)11-21(25(19)31)26(3,4)5/h8-12,27-31H,7H2,1-6H3
InChIKeyRMMIJQKHXSXMPA-UHFFFAOYSA-N
XLogP5.40
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(3-tert-butyl-5-methoxy-2-methylphenyl)-4-methoxyphenol
CID 166011841
2-tert-butyl-6-(2-hydroxyphenyl)-4-methoxyphenol
CID 139908520
2,6-ditert-butyl-4-methoxyphenol
CID 10269
2-tert-butyl-4-methoxy-6-[2-(methylamino)ethyl]phenol
CID 117347697
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)propan-2-one
CID 117345137
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
2-tert-butyl-4-methoxy-6-[(methoxyamino)methyl]phenol
CID 117351450
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
2-(3-tert-butyl-2,5-dihydroxyphenyl)-6-[2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-methylpropyl]benzene-1,4-diol
CID 146633192
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
5-(hydroxymethyl)-2,3-dimethylbenzene-1,4-diol
CID 87355604

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol?
The IUPAC name of 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol (CID 156563736) is 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol.
What is the SMILES notation for 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol?
The canonical SMILES for 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol is COc1cc(Cc2cc(O)c(C)c(C)c2O)c(O)c(-c2cc(O)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol?
The InChIKey is RMMIJQKHXSXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-13-14(2)23(29)16(9-22(13)28)7-15-8-18(32-6)12-20(24(15)30)19-10-17(27)11-21(25(19)31)26(3,4)5/h8-12,27-31H,7H2,1-6H3.
What are the key properties of 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol?
5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol has a molecular weight of 438.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-tert-butyl-2,5-dihydroxyphenyl)-2-hydroxy-5-methoxyphenyl]methyl]-2,3-dimethylbenzene-1,4-diol is sourced from PubChem (CID 156563736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).