2,3,5,7-tetrahydroxyxanthen-9-one

C13H8O6 — CID 162847405

IUPAC2,3,5,7-tetrahydroxyxanthen-9-one
SMILESO=c1c2cc(O)c(O)cc2oc2c(O)cc(O)cc12
InChIInChI=1S/C13H8O6/c14-5-1-7-12(18)6-3-8(15)9(16)4-11(6)19-13(7)10(17)2-5/h1-4,14-17H
InChIKeyFVFAEVLFYUKEPT-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.77
Rot. Bonds

About 2,3,5,7-tetrahydroxyxanthen-9-one

2,3,5,7-tetrahydroxyxanthen-9-one (PubChem CID 162847405) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is 2,3,5,7-tetrahydroxyxanthen-9-one.

Molecular Properties

Compound Name2,3,5,7-tetrahydroxyxanthen-9-one
PubChem CID162847405
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Name2,3,5,7-tetrahydroxyxanthen-9-one
SMILESO=c1c2cc(O)c(O)cc2oc2c(O)cc(O)cc12
InChIInChI=1S/C13H8O6/c14-5-1-7-12(18)6-3-8(15)9(16)4-11(6)19-13(7)10(17)2-5/h1-4,14-17H
InChIKeyFVFAEVLFYUKEPT-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,3,7-trihydroxyxanthen-9-one
CID 14528805
4,6,8-trihydroxychromen-2-one
CID 130131543
3,6,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 57368437
6,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 59800838
6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231346
2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
CID 121435059
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
6,8-dihydroxy-4-methylpyrano[2,3-b][1]benzofuran-2-one
CID 23932371
3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
CID 143807466
2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
CID 121442037
2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one
CID 58911350
2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one
CID 10043107

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrahydroxyxanthen-9-one?
The IUPAC name of 2,3,5,7-tetrahydroxyxanthen-9-one (CID 162847405) is 2,3,5,7-tetrahydroxyxanthen-9-one.
What is the SMILES notation for 2,3,5,7-tetrahydroxyxanthen-9-one?
The canonical SMILES for 2,3,5,7-tetrahydroxyxanthen-9-one is O=c1c2cc(O)c(O)cc2oc2c(O)cc(O)cc12.
What is the InChIKey of 2,3,5,7-tetrahydroxyxanthen-9-one?
The InChIKey is FVFAEVLFYUKEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6/c14-5-1-7-12(18)6-3-8(15)9(16)4-11(6)19-13(7)10(17)2-5/h1-4,14-17H.
What are the key properties of 2,3,5,7-tetrahydroxyxanthen-9-one?
2,3,5,7-tetrahydroxyxanthen-9-one has a molecular weight of 260.20 g/mol, XLogP of 1.77, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrahydroxyxanthen-9-one is sourced from PubChem (CID 162847405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).