3,4-dihydroxy-1-methoxyxanthen-9-one

C14H10O5 — CID 86220474

IUPAC3,4-dihydroxy-1-methoxyxanthen-9-one
SMILESCOc1cc(O)c(O)c2oc3ccccc3c(=O)c12
InChIInChI=1S/C14H10O5/c1-18-10-6-8(15)13(17)14-11(10)12(16)7-4-2-3-5-9(7)19-14/h2-6,15,17H,1H3
InChIKeyLCANQUUIGSCSIX-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.37
Rot. Bonds1

About 3,4-dihydroxy-1-methoxyxanthen-9-one

3,4-dihydroxy-1-methoxyxanthen-9-one (PubChem CID 86220474) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3,4-dihydroxy-1-methoxyxanthen-9-one.

Molecular Properties

Compound Name3,4-dihydroxy-1-methoxyxanthen-9-one
PubChem CID86220474
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name3,4-dihydroxy-1-methoxyxanthen-9-one
SMILESCOc1cc(O)c(O)c2oc3ccccc3c(=O)c12
InChIInChI=1S/C14H10O5/c1-18-10-6-8(15)13(17)14-11(10)12(16)7-4-2-3-5-9(7)19-14/h2-6,15,17H,1H3
InChIKeyLCANQUUIGSCSIX-UHFFFAOYSA-N
XLogP2.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
3,4-dihydroxy-1,2-dimethylxanthen-9-one
CID 172645694
3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one
CID 44513408
(2S,3S)-6-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 50940759
1-ethenyl-4-methoxyxanthen-9-one
CID 11391100
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde
CID 71664197
1,7-dihydroxy-4-methoxyxanthen-9-one
CID 5465785
3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 10804003
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1-methoxyxanthen-9-one?
The IUPAC name of 3,4-dihydroxy-1-methoxyxanthen-9-one (CID 86220474) is 3,4-dihydroxy-1-methoxyxanthen-9-one.
What is the SMILES notation for 3,4-dihydroxy-1-methoxyxanthen-9-one?
The canonical SMILES for 3,4-dihydroxy-1-methoxyxanthen-9-one is COc1cc(O)c(O)c2oc3ccccc3c(=O)c12.
What is the InChIKey of 3,4-dihydroxy-1-methoxyxanthen-9-one?
The InChIKey is LCANQUUIGSCSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c1-18-10-6-8(15)13(17)14-11(10)12(16)7-4-2-3-5-9(7)19-14/h2-6,15,17H,1H3.
What are the key properties of 3,4-dihydroxy-1-methoxyxanthen-9-one?
3,4-dihydroxy-1-methoxyxanthen-9-one has a molecular weight of 258.23 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1-methoxyxanthen-9-one is sourced from PubChem (CID 86220474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).