3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C23H26O3 — CID 623585

IUPAC3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIInChI=1S/C23H26O3/c1-22(2)10-15(24)20-17(12-22)26-18-13-23(3,4)11-16(25)21(18)19(20)14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
InChIKeyXAOSWMJJLWRIBT-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.09
Rot. Bonds1

About 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 623585) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID623585
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIInChI=1S/C23H26O3/c1-22(2)10-15(24)20-17(12-22)26-18-13-23(3,4)11-16(25)21(18)19(20)14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3
InChIKeyXAOSWMJJLWRIBT-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 623585) is 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is XAOSWMJJLWRIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-22(2)10-15(24)20-17(12-22)26-18-13-23(3,4)11-16(25)21(18)19(20)14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 350.46 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 623585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).