1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one

C17H16O8 — CID 91189315

IUPAC1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
SMILESCOc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2c(OC)c1OC
InChIInChI=1S/C17H16O8/c1-21-10-5-7-12(19)11-9(6-8(18)15(22-2)13(11)20)25-14(7)17(24-4)16(10)23-3/h5-6,18,20H,1-4H3
InChIKeyGDFJDKATIDQVKX-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.39
Rot. Bonds4

About 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one

1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one (PubChem CID 91189315) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one.

Molecular Properties

Compound Name1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
PubChem CID91189315
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
SMILESCOc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2c(OC)c1OC
InChIInChI=1S/C17H16O8/c1-21-10-5-7-12(19)11-9(6-8(18)15(22-2)13(11)20)25-14(7)17(24-4)16(10)23-3/h5-6,18,20H,1-4H3
InChIKeyGDFJDKATIDQVKX-UHFFFAOYSA-N
XLogP2.39
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one?
The IUPAC name of 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one (CID 91189315) is 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one.
What is the SMILES notation for 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one?
The canonical SMILES for 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one is COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2c(OC)c1OC.
What is the InChIKey of 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one?
The InChIKey is GDFJDKATIDQVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c1-21-10-5-7-12(19)11-9(6-8(18)15(22-2)13(11)20)25-14(7)17(24-4)16(10)23-3/h5-6,18,20H,1-4H3.
What are the key properties of 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one?
1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one has a molecular weight of 348.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one is sourced from PubChem (CID 91189315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).