9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C20H20O3 — CID 2920795

IUPAC9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C20H20O3/c1-12-8-10-13(11-9-12)18-19-14(21)4-2-6-16(19)23-17-7-3-5-15(22)20(17)18/h8-11,18H,2-7H2,1H3
InChIKeyPLSVXUNGVSQDOE-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.12
Rot. Bonds1

About 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 2920795) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID2920795
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C20H20O3/c1-12-8-10-13(11-9-12)18-19-14(21)4-2-6-16(19)23-17-7-3-5-15(22)20(17)18/h8-11,18H,2-7H2,1H3
InChIKeyPLSVXUNGVSQDOE-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 2920795) is 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is PLSVXUNGVSQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-12-8-10-13(11-9-12)18-19-14(21)4-2-6-16(19)23-17-7-3-5-15(22)20(17)18/h8-11,18H,2-7H2,1H3.
What are the key properties of 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 308.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2920795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).