3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate

C14H9O6- — CID 143807466

IUPAC3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
SMILESCc1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1[O-]
InChIInChI=1S/C14H10O6/c1-5-7(15)3-11-12(13(5)18)14(19)6-2-8(16)9(17)4-10(6)20-11/h2-4,15-18H,1H3/p-1
InChIKeyIZVQTVISHICKOL-UHFFFAOYSA-M
MW273.22 g/mol
LogP1.45
Rot. Bonds

About 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate

3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate (PubChem CID 143807466) has the molecular formula C14H9O6- and a molecular weight of 273.22 g/mol. Its IUPAC name is 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate.

Molecular Properties

Compound Name3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
PubChem CID143807466
Molecular FormulaC14H9O6-
Molecular Weight273.22 g/mol
Exact Mass273.04
IUPAC Name3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
SMILESCc1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1[O-]
InChIInChI=1S/C14H10O6/c1-5-7(15)3-11-12(13(5)18)14(19)6-2-8(16)9(17)4-10(6)20-11/h2-4,15-18H,1H3/p-1
InChIKeyIZVQTVISHICKOL-UHFFFAOYSA-M
XLogP1.45
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.45
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

2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one
CID 10043107
6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231346
3,6,7-trihydroxy-9-oxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-1-olate
CID 166451876
2,3,7-trihydroxyxanthen-9-one
CID 14528805
6-chloro-7-hydroxy-2,3-dimethylchromen-4-one
CID 15482447
1-hydroxy-6-methylxanthen-9-one
CID 13031893
7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde
CID 77050766
5,7-dihydroxy-2,6-dimethylchromen-4-one
CID 5036604
2,3,5,7-tetrahydroxyxanthen-9-one
CID 162847405
1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one
CID 90469091
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate?
The IUPAC name of 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate (CID 143807466) is 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate.
What is the SMILES notation for 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate?
The canonical SMILES for 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate is Cc1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1[O-].
What is the InChIKey of 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate?
The InChIKey is IZVQTVISHICKOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O6/c1-5-7(15)3-11-12(13(5)18)14(19)6-2-8(16)9(17)4-10(6)20-11/h2-4,15-18H,1H3/p-1.
What are the key properties of 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate?
3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate has a molecular weight of 273.22 g/mol, XLogP of 1.45, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate is sourced from PubChem (CID 143807466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).