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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Related Compounds

Quercetin
CID 5280343
Myricetin
CID 5281672
Catechin
CID 9064
Epicatechin
CID 72276
Luteolin
CID 5280445
Daphnetin
CID 5280569
Scopoletin
CID 5280460
Esculetin
CID 5281416
Fisetin
CID 5281614
Isorhamnetin
CID 5281654
4-Methylesculetin
CID 5319502
4-Hydroxy-3,5-dimethoxycinnamic acid
CID 637775

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).