3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione

C32H40O4 — CID 10345405

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione
SMILESCC(C)(C)c1cc(C2=C(O)c3cc4c(cc3C(=O)C2=O)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H40O4/c1-29(2,3)22-13-17(14-23(27(22)35)30(4,5)6)24-25(33)18-15-20-21(16-19(18)26(34)28(24)36)32(9,10)12-11-31(20,7)8/h13-16,33,35H,11-12H2,1-10H3
InChIKeyYOTYAJCSZGXMIB-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.53
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione (PubChem CID 10345405) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione
PubChem CID10345405
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione
SMILESCC(C)(C)c1cc(C2=C(O)c3cc4c(cc3C(=O)C2=O)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H40O4/c1-29(2,3)22-13-17(14-23(27(22)35)30(4,5)6)24-25(33)18-15-20-21(16-19(18)26(34)28(24)36)32(9,10)12-11-31(20,7)8/h13-16,33,35H,11-12H2,1-10H3
InChIKeyYOTYAJCSZGXMIB-UHFFFAOYSA-N
XLogP7.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-hydroxy-6-methylnaphthalene-1,2-dione;3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-7-methylnaphthalene-1,2-dione
CID 132769838
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 10862127
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 11143964
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
CID 141055802
2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
CID 2129750
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazol-2-one
CID 135407197
8,8,11,11-tetramethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-4,5,14,15-tetrol
CID 130206762
2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
CID 15269405
CID 153384878
CID 153384878
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione (CID 10345405) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione is CC(C)(C)c1cc(C2=C(O)c3cc4c(cc3C(=O)C2=O)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione?
The InChIKey is YOTYAJCSZGXMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4/c1-29(2,3)22-13-17(14-23(27(22)35)30(4,5)6)24-25(33)18-15-20-21(16-19(18)26(34)28(24)36)32(9,10)12-11-31(20,7)8/h13-16,33,35H,11-12H2,1-10H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione has a molecular weight of 488.67 g/mol, XLogP of 7.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1,2-dione is sourced from PubChem (CID 10345405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).