2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione

C23H26O4 — CID 3111392

IUPAC2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1
InChIInChI=1S/C23H26O4/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/h5-8,19-20H,9-12H2,1-4H3/t19-/m0/s1
InChIKeyXQDXIHYKAGHZRX-IBGZPJMESA-N
MW366.46 g/mol
LogP4.38
Rot. Bonds1

About 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione

2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3111392) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3111392
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1
InChIInChI=1S/C23H26O4/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/h5-8,19-20H,9-12H2,1-4H3/t19-/m0/s1
InChIKeyXQDXIHYKAGHZRX-IBGZPJMESA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione (CID 3111392) is 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1.
What is the InChIKey of 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is XQDXIHYKAGHZRX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26O4/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/h5-8,19-20H,9-12H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 366.46 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3111392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).