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

C19H20O5 — CID 765540

IUPAC9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC(O)=C1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C19H20O5/c20-10-4-1-5-11(21)16(10)19-17-12(22)6-2-8-14(17)24-15-9-3-7-13(23)18(15)19/h19-20H,1-9H2
InChIKeyLAEDOSYWBCJEGA-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.21
Rot. Bonds1

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

9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 765540) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID765540
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC(O)=C1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C19H20O5/c20-10-4-1-5-11(21)16(10)19-17-12(22)6-2-8-14(17)24-15-9-3-7-13(23)18(15)19/h19-20H,1-9H2
InChIKeyLAEDOSYWBCJEGA-UHFFFAOYSA-N
XLogP3.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

2,2'-Methylenebis(5,5-dimethyl-3-hydroxy-2-cyclohexen-1-one)
CID 558012
3,3,6,6-Tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 727017
3,3,6,6,9,9-Hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
CID 739331
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1209038
9-butyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137775
9-butyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137779
2,7-dihydroxy-9-methyl-3,6-di(undecyl)-9H-xanthene-1,4,5,8-tetrone
CID 101762593
9-(6-hydroxy-2,6-dimethylheptyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2871263
2,2'-Propane-1,1-diylbis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
CID 3930643
3,3,6,6,9-pentamethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 322714
Ethane, 1,1-bis(4,4-dimethyl-2-hydroxy-6-oxocyclohexenyl)-
CID 558084
9-Acetyl-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthene
CID 684214

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 765540) is 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC(O)=C1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is LAEDOSYWBCJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c20-10-4-1-5-11(21)16(10)19-17-12(22)6-2-8-14(17)24-15-9-3-7-13(23)18(15)19/h19-20H,1-9H2.
What are the key properties of 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 328.36 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-6-oxocyclohexen-1-yl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).