3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione

C50H56O8 — CID 132769838

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C2O.Cc1ccc2c(c1)C(O)=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C2=O
InChIInChI=1S/2C25H28O4/c1-13-8-9-15-16(10-13)20(26)19(23(29)21(15)27)14-11-17(24(2,3)4)22(28)18(12-14)25(5,6)7;1-13-8-9-15-16(10-13)21(27)23(29)19(20(15)26)14-11-17(24(2,3)4)22(28)18(12-14)25(5,6)7/h2*8-12,26,28H,1-7H3
InChIKeyWOHFTFMCPVZWGJ-UHFFFAOYSA-N
MW784.99 g/mol
LogP10.97
Rot. Bonds2

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione (PubChem CID 132769838) has the molecular formula C50H56O8 and a molecular weight of 784.99 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione
PubChem CID132769838
Molecular FormulaC50H56O8
Molecular Weight784.99 g/mol
Exact Mass784.40
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C2O.Cc1ccc2c(c1)C(O)=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C2=O
InChIInChI=1S/2C25H28O4/c1-13-8-9-15-16(10-13)20(26)19(23(29)21(15)27)14-11-17(24(2,3)4)22(28)18(12-14)25(5,6)7;1-13-8-9-15-16(10-13)21(27)23(29)19(20(15)26)14-11-17(24(2,3)4)22(28)18(12-14)25(5,6)7/h2*8-12,26,28H,1-7H3
InChIKeyWOHFTFMCPVZWGJ-UHFFFAOYSA-N
XLogP10.97
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 510.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 11143964
2-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methylnaphthalene-1,4-dione
CID 11728526
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione
CID 10345405
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 10862127
3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione
CID 19938835
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
CID 59053380
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
CID 141055802
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102313508
5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59061340

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione (CID 132769838) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione is Cc1ccc2c(c1)C(=O)C(=O)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C2O.Cc1ccc2c(c1)C(O)=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)C2=O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione?
The InChIKey is WOHFTFMCPVZWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28O4/c1-13-8-9-15-16(10-13)20(26)19(23(29)21(15)27)14-11-17(24(2,3)4)22(28)18(12-14)25(5,6)7;1-13-8-9-15-16(10-13)21(27)23(29)19(20(15)26)14-11-17(24(2,3)4)22(28)18(12-14)25(5,6)7/h2*8-12,26,28H,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione has a molecular weight of 784.99 g/mol, XLogP of 10.97, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione is sourced from PubChem (CID 132769838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).