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

C23H28O4 — CID 22295716

IUPAC9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2C1C(=O)CC(C)(C)CC1O
InChIInChI=1S/C23H28O4/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/h5-8,14,19-20,24H,9-12H2,1-4H3
InChIKeyLOYZFIYCHJTKPD-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.17
Rot. Bonds1

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

9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 22295716) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID22295716
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2C1C(=O)CC(C)(C)CC1O
InChIInChI=1S/C23H28O4/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/h5-8,14,19-20,24H,9-12H2,1-4H3
InChIKeyLOYZFIYCHJTKPD-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 118723054
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one
CID 6611038
3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
CID 102124800
2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 91935404
4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
CID 164577008
6-amino-5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1H-pyrimidine-2,4-dione
CID 71734367
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
8-(1-oxospiro[4,9-dihydro-2H-xanthene-3,1'-cyclopentane]-9-yl)spiro[4.5]decane-7,9-dione
CID 91935416
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720
9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
12-(2-fluorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56839649
(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 27556789

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 22295716) is 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2C1C(=O)CC(C)(C)CC1O.
What is the InChIKey of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is LOYZFIYCHJTKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/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/h5-8,14,19-20,24H,9-12H2,1-4H3.
What are the key properties of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 368.47 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 22295716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).