(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

C23H26O4 — CID 7068786

IUPAC(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIInChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19,24H,9-12H2,1-4H3/t19-/m1/s1
InChIKeyCCJIUBMPDVWYLU-LJQANCHMSA-N
MW366.46 g/mol
LogP5.01
Rot. Bonds1

About (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 7068786) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID7068786
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIInChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19,24H,9-12H2,1-4H3/t19-/m1/s1
InChIKeyCCJIUBMPDVWYLU-LJQANCHMSA-N
XLogP5.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 7068786) is (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1.
What is the InChIKey of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is CCJIUBMPDVWYLU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19,24H,9-12H2,1-4H3/t19-/m1/s1.
What are the key properties of (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 7068786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).