2,7-ditert-butylxanthen-9-one

C21H24O2 — CID 10859809

IUPAC2,7-ditert-butylxanthen-9-one
SMILESCC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c(=O)c2c1
InChIInChI=1S/C21H24O2/c1-20(2,3)13-7-9-17-15(11-13)19(22)16-12-14(21(4,5)6)8-10-18(16)23-17/h7-12H,1-6H3
InChIKeyRGTOTJAQEZOESF-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.54
Rot. Bonds

About 2,7-ditert-butylxanthen-9-one

2,7-ditert-butylxanthen-9-one (PubChem CID 10859809) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,7-ditert-butylxanthen-9-one.

Molecular Properties

Compound Name2,7-ditert-butylxanthen-9-one
PubChem CID10859809
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name2,7-ditert-butylxanthen-9-one
SMILESCC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c(=O)c2c1
InChIInChI=1S/C21H24O2/c1-20(2,3)13-7-9-17-15(11-13)19(22)16-12-14(21(4,5)6)8-10-18(16)23-17/h7-12H,1-6H3
InChIKeyRGTOTJAQEZOESF-UHFFFAOYSA-N
XLogP5.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butylxanthen-9-one?
The IUPAC name of 2,7-ditert-butylxanthen-9-one (CID 10859809) is 2,7-ditert-butylxanthen-9-one.
What is the SMILES notation for 2,7-ditert-butylxanthen-9-one?
The canonical SMILES for 2,7-ditert-butylxanthen-9-one is CC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c(=O)c2c1.
What is the InChIKey of 2,7-ditert-butylxanthen-9-one?
The InChIKey is RGTOTJAQEZOESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-20(2,3)13-7-9-17-15(11-13)19(22)16-12-14(21(4,5)6)8-10-18(16)23-17/h7-12H,1-6H3.
What are the key properties of 2,7-ditert-butylxanthen-9-one?
2,7-ditert-butylxanthen-9-one has a molecular weight of 308.42 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butylxanthen-9-one is sourced from PubChem (CID 10859809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).