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

C27H34O4 — CID 44577739

IUPAC9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCC1(CC)CC(=O)C(C2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1
InChIInChI=1S/C27H34O4/c1-5-26(6-2)13-18(28)24(19(29)14-26)23-17-11-9-10-12-21(17)31-22-16-27(7-3,8-4)15-20(30)25(22)23/h9-12,23,28H,5-8,13-16H2,1-4H3
InChIKeyATOQTGFPODCSGM-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.57
Rot. Bonds5

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

9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 44577739) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID44577739
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCC1(CC)CC(=O)C(C2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1
InChIInChI=1S/C27H34O4/c1-5-26(6-2)13-18(28)24(19(29)14-26)23-17-11-9-10-12-21(17)31-22-16-27(7-3,8-4)15-20(30)25(22)23/h9-12,23,28H,5-8,13-16H2,1-4H3
InChIKeyATOQTGFPODCSGM-UHFFFAOYSA-N
XLogP6.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one (CID 44577739) is 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one is CCC1(CC)CC(=O)C(C2C3=C(CC(CC)(CC)CC3=O)Oc3ccccc32)=C(O)C1.
What is the InChIKey of 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is ATOQTGFPODCSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-5-26(6-2)13-18(28)24(19(29)14-26)23-17-11-9-10-12-21(17)31-22-16-27(7-3,8-4)15-20(30)25(22)23/h9-12,23,28H,5-8,13-16H2,1-4H3.
What are the key properties of 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one?
9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 422.57 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 44577739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).