2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid

C16H12O7 — CID 11278507

IUPAC2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid
SMILESCOc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIInChI=1S/C16H12O7/c1-22-10-4-7(6-17)5-11-13(10)15(19)14-9(23-11)3-2-8(18)12(14)16(20)21/h2-5,17-18H,6H2,1H3,(H,20,21)
InChIKeyWKVDGQDBUCFWBJ-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.85
Rot. Bonds3

About 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid

2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid (PubChem CID 11278507) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid
PubChem CID11278507
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid
SMILESCOc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIInChI=1S/C16H12O7/c1-22-10-4-7(6-17)5-11-13(10)15(19)14-9(23-11)3-2-8(18)12(14)16(20)21/h2-5,17-18H,6H2,1H3,(H,20,21)
InChIKeyWKVDGQDBUCFWBJ-UHFFFAOYSA-N
XLogP1.85
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid?
The IUPAC name of 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid (CID 11278507) is 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid.
What is the SMILES notation for 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid?
The canonical SMILES for 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid is COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12.
What is the InChIKey of 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid?
The InChIKey is WKVDGQDBUCFWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-22-10-4-7(6-17)5-11-13(10)15(19)14-9(23-11)3-2-8(18)12(14)16(20)21/h2-5,17-18H,6H2,1H3,(H,20,21).
What are the key properties of 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid?
2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid has a molecular weight of 316.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 11278507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).