5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid

C28H16O13 — CID 12044925

IUPAC5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid
SMILESCC(=O)c1cc2c(=O)c3c(C(=O)O)cc(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
InChIInChI=1S/C28H16O13/c1-8(29)11-5-13-23(33)20-12(27(36)37)3-10(31)4-17(20)41-26(13)18(9(2)30)19(11)14-7-40-16-6-15(32)25(35)22(28(38)39)21(16)24(14)34/h3-7,31-32,35H,1-2H3,(H,36,37)(H,38,39)
InChIKeyJURMJMGCBYNXCZ-UHFFFAOYSA-N
MW560.42 g/mol
LogP3.64
Rot. Bonds5

About 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid

5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid (PubChem CID 12044925) has the molecular formula C28H16O13 and a molecular weight of 560.42 g/mol. Its IUPAC name is 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

Compound Name5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid
PubChem CID12044925
Molecular FormulaC28H16O13
Molecular Weight560.42 g/mol
Exact Mass560.06
IUPAC Name5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid
SMILESCC(=O)c1cc2c(=O)c3c(C(=O)O)cc(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O
InChIInChI=1S/C28H16O13/c1-8(29)11-5-13-23(33)20-12(27(36)37)3-10(31)4-17(20)41-26(13)18(9(2)30)19(11)14-7-40-16-6-15(32)25(35)22(28(38)39)21(16)24(14)34/h3-7,31-32,35H,1-2H3,(H,36,37)(H,38,39)
InChIKeyJURMJMGCBYNXCZ-UHFFFAOYSA-N
XLogP3.64
TPSA229.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid?
The IUPAC name of 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid (CID 12044925) is 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid.
What is the SMILES notation for 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid?
The canonical SMILES for 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid is CC(=O)c1cc2c(=O)c3c(C(=O)O)cc(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O.
What is the InChIKey of 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid?
The InChIKey is JURMJMGCBYNXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O13/c1-8(29)11-5-13-23(33)20-12(27(36)37)3-10(31)4-17(20)41-26(13)18(9(2)30)19(11)14-7-40-16-6-15(32)25(35)22(28(38)39)21(16)24(14)34/h3-7,31-32,35H,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid?
5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid has a molecular weight of 560.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 12044925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).