9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C25H32O5 — CID 3712526

IUPAC9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1
InChIInChI=1S/C25H32O5/c1-23(2)7-13(26)19(14(27)8-23)22-20-15(28)9-24(3,4)11-17(20)30-18-12-25(5,6)10-16(29)21(18)22/h19,22H,7-12H2,1-6H3
InChIKeyLKGQHKVFPKGOTN-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.49
Rot. Bonds1

About 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 3712526) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID3712526
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1
InChIInChI=1S/C25H32O5/c1-23(2)7-13(26)19(14(27)8-23)22-20-15(28)9-24(3,4)11-17(20)30-18-12-25(5,6)10-16(29)21(18)22/h19,22H,7-12H2,1-6H3
InChIKeyLKGQHKVFPKGOTN-UHFFFAOYSA-N
XLogP4.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 3712526) is 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)C(=O)C1.
What is the InChIKey of 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is LKGQHKVFPKGOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-23(2)7-13(26)19(14(27)8-23)22-20-15(28)9-24(3,4)11-17(20)30-18-12-25(5,6)10-16(29)21(18)22/h19,22H,7-12H2,1-6H3.
What are the key properties of 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 412.53 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 3712526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).