1,3,7-trihydroxyxanthen-9-one

C13H8O5 — CID 5281635

IUPAC1,3,7-trihydroxyxanthen-9-one
SMILESO=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
InChIInChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
InChIKeyJJUNZBRHHGLJQW-UHFFFAOYSA-N
MW244.20 g/mol
LogP2.06
Rot. Bonds

About 1,3,7-trihydroxyxanthen-9-one

1,3,7-trihydroxyxanthen-9-one (PubChem CID 5281635) has the molecular formula C13H8O5 and a molecular weight of 244.20 g/mol. Its IUPAC name is 1,3,7-trihydroxyxanthen-9-one.

Molecular Properties

Compound Name1,3,7-trihydroxyxanthen-9-one
PubChem CID5281635
Molecular FormulaC13H8O5
Molecular Weight244.20 g/mol
Exact Mass244.04
IUPAC Name1,3,7-trihydroxyxanthen-9-one
SMILESO=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
InChIInChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
InChIKeyJJUNZBRHHGLJQW-UHFFFAOYSA-N
XLogP2.06
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1,3,7-trihydroxyxanthen-9-one?
The IUPAC name of 1,3,7-trihydroxyxanthen-9-one (CID 5281635) is 1,3,7-trihydroxyxanthen-9-one.
What is the SMILES notation for 1,3,7-trihydroxyxanthen-9-one?
The canonical SMILES for 1,3,7-trihydroxyxanthen-9-one is O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12.
What is the InChIKey of 1,3,7-trihydroxyxanthen-9-one?
The InChIKey is JJUNZBRHHGLJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H.
What are the key properties of 1,3,7-trihydroxyxanthen-9-one?
1,3,7-trihydroxyxanthen-9-one has a molecular weight of 244.20 g/mol, XLogP of 2.06, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trihydroxyxanthen-9-one is sourced from PubChem (CID 5281635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).