9-tert-butyl-6-hydroxyxanthen-3-one

C17H16O3 — CID 59334151

IUPAC9-tert-butyl-6-hydroxyxanthen-3-one
SMILESCC(C)(C)c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C17H16O3/c1-17(2,3)16-12-6-4-10(18)8-14(12)20-15-9-11(19)5-7-13(15)16/h4-9,18H,1-3H3
InChIKeyQSVOAWLMLROCRL-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.90
Rot. Bonds

About 9-tert-butyl-6-hydroxyxanthen-3-one

9-tert-butyl-6-hydroxyxanthen-3-one (PubChem CID 59334151) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 9-tert-butyl-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-tert-butyl-6-hydroxyxanthen-3-one
PubChem CID59334151
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name9-tert-butyl-6-hydroxyxanthen-3-one
SMILESCC(C)(C)c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C17H16O3/c1-17(2,3)16-12-6-4-10(18)8-14(12)20-15-9-11(19)5-7-13(15)16/h4-9,18H,1-3H3
InChIKeyQSVOAWLMLROCRL-UHFFFAOYSA-N
XLogP3.90
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
CID 92523824
(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
CID 134533555
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
CID 177485324
CID 177485324

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-6-hydroxyxanthen-3-one?
The IUPAC name of 9-tert-butyl-6-hydroxyxanthen-3-one (CID 59334151) is 9-tert-butyl-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-tert-butyl-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-tert-butyl-6-hydroxyxanthen-3-one is CC(C)(C)c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 9-tert-butyl-6-hydroxyxanthen-3-one?
The InChIKey is QSVOAWLMLROCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-17(2,3)16-12-6-4-10(18)8-14(12)20-15-9-11(19)5-7-13(15)16/h4-9,18H,1-3H3.
What are the key properties of 9-tert-butyl-6-hydroxyxanthen-3-one?
9-tert-butyl-6-hydroxyxanthen-3-one has a molecular weight of 268.31 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-6-hydroxyxanthen-3-one is sourced from PubChem (CID 59334151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).