2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one

C25H26O2 — CID 58934325

IUPAC2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC1(C)CCC(C)(C)c2cc3cc(-c4ccc(O)c(=O)cc4)ccc3cc21
InChIInChI=1S/C25H26O2/c1-24(2)11-12-25(3,4)21-15-19-13-17(5-6-18(19)14-20(21)24)16-7-9-22(26)23(27)10-8-16/h5-10,13-15H,11-12H2,1-4H3,(H,26,27)
InChIKeyFVCXZRHRCDTBIA-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.92
Rot. Bonds1

About 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 58934325) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID58934325
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC1(C)CCC(C)(C)c2cc3cc(-c4ccc(O)c(=O)cc4)ccc3cc21
InChIInChI=1S/C25H26O2/c1-24(2)11-12-25(3,4)21-15-19-13-17(5-6-18(19)14-20(21)24)16-7-9-22(26)23(27)10-8-16/h5-10,13-15H,11-12H2,1-4H3,(H,26,27)
InChIKeyFVCXZRHRCDTBIA-UHFFFAOYSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one (CID 58934325) is 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one is CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(O)c(=O)cc4)ccc3cc21.
What is the InChIKey of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is FVCXZRHRCDTBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c1-24(2)11-12-25(3,4)21-15-19-13-17(5-6-18(19)14-20(21)24)16-7-9-22(26)23(27)10-8-16/h5-10,13-15H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 358.48 g/mol, XLogP of 5.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 58934325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).