3-hydroxy-1,2,4-trimethoxyxanthen-9-one

C16H14O6 — CID 5386265

IUPAC3-hydroxy-1,2,4-trimethoxyxanthen-9-one
SMILESCOc1c(O)c(OC)c2oc3ccccc3c(=O)c2c1OC
InChIInChI=1S/C16H14O6/c1-19-13-10-11(17)8-6-4-5-7-9(8)22-14(10)16(21-3)12(18)15(13)20-2/h4-7,18H,1-3H3
InChIKeyNPQSHWHFJZKUJC-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.68
Rot. Bonds3

About 3-hydroxy-1,2,4-trimethoxyxanthen-9-one

3-hydroxy-1,2,4-trimethoxyxanthen-9-one (PubChem CID 5386265) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-hydroxy-1,2,4-trimethoxyxanthen-9-one.

Molecular Properties

Compound Name3-hydroxy-1,2,4-trimethoxyxanthen-9-one
PubChem CID5386265
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name3-hydroxy-1,2,4-trimethoxyxanthen-9-one
SMILESCOc1c(O)c(OC)c2oc3ccccc3c(=O)c2c1OC
InChIInChI=1S/C16H14O6/c1-19-13-10-11(17)8-6-4-5-7-9(8)22-14(10)16(21-3)12(18)15(13)20-2/h4-7,18H,1-3H3
InChIKeyNPQSHWHFJZKUJC-UHFFFAOYSA-N
XLogP2.68
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate
CID 71322344
3,4-dihydroxy-1,2-dimethylxanthen-9-one
CID 172645694
1,2-dimethoxy-3-methylxanthen-9-one
CID 174891108
1,2-dimethoxy-9-oxoxanthene-4-carbaldehyde
CID 71664197
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
CID 139074495
2,4-dibromo-1,3-dihydroxyxanthen-9-one
CID 139085816
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
1-ethenyl-4-methoxyxanthen-9-one
CID 11391100

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,2,4-trimethoxyxanthen-9-one?
The IUPAC name of 3-hydroxy-1,2,4-trimethoxyxanthen-9-one (CID 5386265) is 3-hydroxy-1,2,4-trimethoxyxanthen-9-one.
What is the SMILES notation for 3-hydroxy-1,2,4-trimethoxyxanthen-9-one?
The canonical SMILES for 3-hydroxy-1,2,4-trimethoxyxanthen-9-one is COc1c(O)c(OC)c2oc3ccccc3c(=O)c2c1OC.
What is the InChIKey of 3-hydroxy-1,2,4-trimethoxyxanthen-9-one?
The InChIKey is NPQSHWHFJZKUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-19-13-10-11(17)8-6-4-5-7-9(8)22-14(10)16(21-3)12(18)15(13)20-2/h4-7,18H,1-3H3.
What are the key properties of 3-hydroxy-1,2,4-trimethoxyxanthen-9-one?
3-hydroxy-1,2,4-trimethoxyxanthen-9-one has a molecular weight of 302.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,2,4-trimethoxyxanthen-9-one is sourced from PubChem (CID 5386265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).