9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C25H30O3 — CID 3298295

IUPAC9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(C)c1ccc(CC(C)C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C25H30O3/c1-15(2)18-12-10-17(11-13-18)14-16(3)23-24-19(26)6-4-8-21(24)28-22-9-5-7-20(27)25(22)23/h10-13,15-16,23H,4-9,14H2,1-3H3
InChIKeyTZUMUGLNHNZAKZ-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.65
Rot. Bonds4

About 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 3298295) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID3298295
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCC(C)c1ccc(CC(C)C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C25H30O3/c1-15(2)18-12-10-17(11-13-18)14-16(3)23-24-19(26)6-4-8-21(24)28-22-9-5-7-20(27)25(22)23/h10-13,15-16,23H,4-9,14H2,1-3H3
InChIKeyTZUMUGLNHNZAKZ-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 3298295) is 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CC(C)c1ccc(CC(C)C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is TZUMUGLNHNZAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-15(2)18-12-10-17(11-13-18)14-16(3)23-24-19(26)6-4-8-21(24)28-22-9-5-7-20(27)25(22)23/h10-13,15-16,23H,4-9,14H2,1-3H3.
What are the key properties of 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 378.51 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-propan-2-ylphenyl)propan-2-yl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 3298295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).