4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione

C21H20O5 — CID 164577008

IUPAC4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2C1=C(O)CC(=O)CC1=O
InChIInChI=1S/C21H20O5/c1-21(2)9-15(25)20-17(10-21)26-16-6-4-3-5-12(16)18(20)19-13(23)7-11(22)8-14(19)24/h3-6,18,23H,7-10H2,1-2H3
InChIKeyZZWYMMPIZDOWAL-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.55
Rot. Bonds1

About 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione

4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione (PubChem CID 164577008) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
PubChem CID164577008
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2C1=C(O)CC(=O)CC1=O
InChIInChI=1S/C21H20O5/c1-21(2)9-15(25)20-17(10-21)26-16-6-4-3-5-12(16)18(20)19-13(23)7-11(22)8-14(19)24/h3-6,18,23H,7-10H2,1-2H3
InChIKeyZZWYMMPIZDOWAL-UHFFFAOYSA-N
XLogP3.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione with MolForge

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Related Compounds

7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 11475091
2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6929761
6-amino-5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1H-pyrimidine-2,4-dione
CID 71734367
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 6983261
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
CID 139922828
3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
CID 102124800
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 22295716
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
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-heptoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126087665
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione?
The IUPAC name of 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione (CID 164577008) is 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione is CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2C1=C(O)CC(=O)CC1=O.
What is the InChIKey of 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione?
The InChIKey is ZZWYMMPIZDOWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2)9-15(25)20-17(10-21)26-16-6-4-3-5-12(16)18(20)19-13(23)7-11(22)8-14(19)24/h3-6,18,23H,7-10H2,1-2H3.
What are the key properties of 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione?
4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione is sourced from PubChem (CID 164577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).