1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one

C15H12O7 — CID 86183532

IUPAC1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1OC
InChIInChI=1S/C15H12O7/c1-20-9-5-8(18)11-12(19)10-6(16)3-4-7(17)13(10)22-15(11)14(9)21-2/h3-5,16-18H,1-2H3
InChIKeyZXGKYKCGVKMAQK-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.08
Rot. Bonds2

About 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one

1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one (PubChem CID 86183532) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one.

Molecular Properties

Compound Name1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
PubChem CID86183532
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
SMILESCOc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1OC
InChIInChI=1S/C15H12O7/c1-20-9-5-8(18)11-12(19)10-6(16)3-4-7(17)13(10)22-15(11)14(9)21-2/h3-5,16-18H,1-2H3
InChIKeyZXGKYKCGVKMAQK-UHFFFAOYSA-N
XLogP2.08
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-3,4,5-trimethoxyxanthen-9-one
CID 72944463
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
CID 14873686
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxy-3-methylphenyl)chromen-4-one
CID 162848461
2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
CID 162973215
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
1,4-dihydroxy-7-methoxyxanthen-9-one
CID 15819467
1,7-dihydroxy-4-methoxyxanthen-9-one
CID 5465785
(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 57384568
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-8-methylchromen-4-one
CID 146500533

Frequently Asked Questions

What is the IUPAC name of 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one?
The IUPAC name of 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one (CID 86183532) is 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one.
What is the SMILES notation for 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one?
The canonical SMILES for 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one is COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1OC.
What is the InChIKey of 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one?
The InChIKey is ZXGKYKCGVKMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7/c1-20-9-5-8(18)11-12(19)10-6(16)3-4-7(17)13(10)22-15(11)14(9)21-2/h3-5,16-18H,1-2H3.
What are the key properties of 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one?
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one has a molecular weight of 304.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one is sourced from PubChem (CID 86183532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).