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

C23H25ClO4 — CID 11475091

IUPAC7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)=C(O)C1
InChIInChI=1S/C23H25ClO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24)5-6-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3
InChIKeyFRIHUKVJZWPJBL-UHFFFAOYSA-N
MW400.90 g/mol
LogP5.66
Rot. Bonds1

About 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 11475091) has the molecular formula C23H25ClO4 and a molecular weight of 400.90 g/mol. Its IUPAC name is 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID11475091
Molecular FormulaC23H25ClO4
Molecular Weight400.90 g/mol
Exact Mass400.14
IUPAC Name7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)=C(O)C1
InChIInChI=1S/C23H25ClO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24)5-6-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3
InChIKeyFRIHUKVJZWPJBL-UHFFFAOYSA-N
XLogP5.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.90
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 11475091) is 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccc(Cl)cc32)=C(O)C1.
What is the InChIKey of 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is FRIHUKVJZWPJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24)5-6-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3.
What are the key properties of 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 400.90 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 11475091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).