1,2,6-trihydroxy-8-methoxyxanthen-9-one

C14H10O6 — CID 123716536

IUPAC1,2,6-trihydroxy-8-methoxyxanthen-9-one
SMILESCOc1cc(O)cc2oc3ccc(O)c(O)c3c(=O)c12
InChIInChI=1S/C14H10O6/c1-19-9-4-6(15)5-10-11(9)14(18)12-8(20-10)3-2-7(16)13(12)17/h2-5,15-17H,1H3
InChIKeyUZCNLWALTPXJQR-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.07
Rot. Bonds1

About 1,2,6-trihydroxy-8-methoxyxanthen-9-one

1,2,6-trihydroxy-8-methoxyxanthen-9-one (PubChem CID 123716536) has the molecular formula C14H10O6 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1,2,6-trihydroxy-8-methoxyxanthen-9-one.

Molecular Properties

Compound Name1,2,6-trihydroxy-8-methoxyxanthen-9-one
PubChem CID123716536
Molecular FormulaC14H10O6
Molecular Weight274.23 g/mol
Exact Mass274.05
IUPAC Name1,2,6-trihydroxy-8-methoxyxanthen-9-one
SMILESCOc1cc(O)cc2oc3ccc(O)c(O)c3c(=O)c12
InChIInChI=1S/C14H10O6/c1-19-9-4-6(15)5-10-11(9)14(18)12-8(20-10)3-2-7(16)13(12)17/h2-5,15-17H,1H3
InChIKeyUZCNLWALTPXJQR-UHFFFAOYSA-N
XLogP2.07
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.07
H-Bond Donors ≤ 53
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

3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 141478271
1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 162911286
3,5,6-trihydroxy-2-(2-methoxyphenyl)chromen-4-one
CID 175305896
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
magnesium bis(2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4-oxochromen-3-olate)
CID 11585501
7-hydroxy-2-(4-hydroxyphenoxy)-3,5-dimethoxychromen-4-one
CID 163010964
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
7-hydroxy-1-methoxyxanthen-9-one
CID 10490332
7-hydroxy-1,2,3-trimethoxyxanthen-9-one
CID 5320290
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5321320

Frequently Asked Questions

What is the IUPAC name of 1,2,6-trihydroxy-8-methoxyxanthen-9-one?
The IUPAC name of 1,2,6-trihydroxy-8-methoxyxanthen-9-one (CID 123716536) is 1,2,6-trihydroxy-8-methoxyxanthen-9-one.
What is the SMILES notation for 1,2,6-trihydroxy-8-methoxyxanthen-9-one?
The canonical SMILES for 1,2,6-trihydroxy-8-methoxyxanthen-9-one is COc1cc(O)cc2oc3ccc(O)c(O)c3c(=O)c12.
What is the InChIKey of 1,2,6-trihydroxy-8-methoxyxanthen-9-one?
The InChIKey is UZCNLWALTPXJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6/c1-19-9-4-6(15)5-10-11(9)14(18)12-8(20-10)3-2-7(16)13(12)17/h2-5,15-17H,1H3.
What are the key properties of 1,2,6-trihydroxy-8-methoxyxanthen-9-one?
1,2,6-trihydroxy-8-methoxyxanthen-9-one has a molecular weight of 274.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trihydroxy-8-methoxyxanthen-9-one is sourced from PubChem (CID 123716536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).