1,4,5,6-tetrahydroxyxanthen-3-one

C13H8O6 — CID 118495757

IUPAC1,4,5,6-tetrahydroxyxanthen-3-one
SMILESO=c1cc(O)c2cc3ccc(O)c(O)c3oc-2c1O
InChIInChI=1S/C13H8O6/c14-7-2-1-5-3-6-8(15)4-9(16)11(18)13(6)19-12(5)10(7)17/h1-4,14-15,17-18H
InChIKeyVZGVARIFEMHVLB-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.72
Rot. Bonds

About 1,4,5,6-tetrahydroxyxanthen-3-one

1,4,5,6-tetrahydroxyxanthen-3-one (PubChem CID 118495757) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is 1,4,5,6-tetrahydroxyxanthen-3-one.

Molecular Properties

Compound Name1,4,5,6-tetrahydroxyxanthen-3-one
PubChem CID118495757
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Name1,4,5,6-tetrahydroxyxanthen-3-one
SMILESO=c1cc(O)c2cc3ccc(O)c(O)c3oc-2c1O
InChIInChI=1S/C13H8O6/c14-7-2-1-5-3-6-8(15)4-9(16)11(18)13(6)19-12(5)10(7)17/h1-4,14-15,17-18H
InChIKeyVZGVARIFEMHVLB-UHFFFAOYSA-N
XLogP1.72
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydroxyxanthen-3-one?
The IUPAC name of 1,4,5,6-tetrahydroxyxanthen-3-one (CID 118495757) is 1,4,5,6-tetrahydroxyxanthen-3-one.
What is the SMILES notation for 1,4,5,6-tetrahydroxyxanthen-3-one?
The canonical SMILES for 1,4,5,6-tetrahydroxyxanthen-3-one is O=c1cc(O)c2cc3ccc(O)c(O)c3oc-2c1O.
What is the InChIKey of 1,4,5,6-tetrahydroxyxanthen-3-one?
The InChIKey is VZGVARIFEMHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6/c14-7-2-1-5-3-6-8(15)4-9(16)11(18)13(6)19-12(5)10(7)17/h1-4,14-15,17-18H.
What are the key properties of 1,4,5,6-tetrahydroxyxanthen-3-one?
1,4,5,6-tetrahydroxyxanthen-3-one has a molecular weight of 260.20 g/mol, XLogP of 1.72, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydroxyxanthen-3-one is sourced from PubChem (CID 118495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).