3,4-dihydroxy-1,2-dimethylxanthen-9-one

C15H12O4 — CID 172645694

IUPAC3,4-dihydroxy-1,2-dimethylxanthen-9-one
SMILESCc1c(O)c(O)c2oc3ccccc3c(=O)c2c1C
InChIInChI=1S/C15H12O4/c1-7-8(2)12(16)14(18)15-11(7)13(17)9-5-3-4-6-10(9)19-15/h3-6,16,18H,1-2H3
InChIKeyKGKDPABQUPHWCD-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.97
Rot. Bonds

About 3,4-dihydroxy-1,2-dimethylxanthen-9-one

3,4-dihydroxy-1,2-dimethylxanthen-9-one (PubChem CID 172645694) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3,4-dihydroxy-1,2-dimethylxanthen-9-one.

Molecular Properties

Compound Name3,4-dihydroxy-1,2-dimethylxanthen-9-one
PubChem CID172645694
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name3,4-dihydroxy-1,2-dimethylxanthen-9-one
SMILESCc1c(O)c(O)c2oc3ccccc3c(=O)c2c1C
InChIInChI=1S/C15H12O4/c1-7-8(2)12(16)14(18)15-11(7)13(17)9-5-3-4-6-10(9)19-15/h3-6,16,18H,1-2H3
InChIKeyKGKDPABQUPHWCD-UHFFFAOYSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
2,4-dibromo-1,3-dihydroxyxanthen-9-one
CID 139085816
3-(dimethylamino)-6,13-dimethylchromeno[3,2-b]xanthene-12,14-dione
CID 164765204
4-hydroxy-3-methylchromen-2-one
CID 54687016
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
1,2-dimethyl-3-phenylxanthen-9-one
CID 10732980
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate
CID 71322344
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1,2-dimethylxanthen-9-one?
The IUPAC name of 3,4-dihydroxy-1,2-dimethylxanthen-9-one (CID 172645694) is 3,4-dihydroxy-1,2-dimethylxanthen-9-one.
What is the SMILES notation for 3,4-dihydroxy-1,2-dimethylxanthen-9-one?
The canonical SMILES for 3,4-dihydroxy-1,2-dimethylxanthen-9-one is Cc1c(O)c(O)c2oc3ccccc3c(=O)c2c1C.
What is the InChIKey of 3,4-dihydroxy-1,2-dimethylxanthen-9-one?
The InChIKey is KGKDPABQUPHWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-7-8(2)12(16)14(18)15-11(7)13(17)9-5-3-4-6-10(9)19-15/h3-6,16,18H,1-2H3.
What are the key properties of 3,4-dihydroxy-1,2-dimethylxanthen-9-one?
3,4-dihydroxy-1,2-dimethylxanthen-9-one has a molecular weight of 256.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1,2-dimethylxanthen-9-one is sourced from PubChem (CID 172645694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).