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

C23H28O4 — CID 6611038

IUPAC9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C(C2c3ccccc3OC3CC(C)(C)CC(=O)C32)=C(O)C1
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/h5-8,18-19,21,24H,9-12H2,1-4H3
InChIKeyVMISFGVZIWWBFS-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.74
Rot. Bonds1

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

9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one (PubChem CID 6611038) 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-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one
PubChem CID6611038
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C(C2c3ccccc3OC3CC(C)(C)CC(=O)C32)=C(O)C1
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/h5-8,18-19,21,24H,9-12H2,1-4H3
InChIKeyVMISFGVZIWWBFS-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one?
The IUPAC name of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one (CID 6611038) is 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one?
The canonical SMILES for 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one is CC1(C)CC(=O)C(C2c3ccccc3OC3CC(C)(C)CC(=O)C32)=C(O)C1.
What is the InChIKey of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one?
The InChIKey is VMISFGVZIWWBFS-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/h5-8,18-19,21,24H,9-12H2,1-4H3.
What are the key properties of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one?
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one has a molecular weight of 368.47 g/mol, XLogP of 4.74, 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-oxocyclohexen-1-yl)-3,3-dimethyl-4,4a,9,9a-tetrahydro-2H-xanthen-1-one is sourced from PubChem (CID 6611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).