5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid

C19H12O8 — CID 54544855

IUPAC5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1cc(C(=O)O)ccc1C2=O
InChIInChI=1S/C19H12O8/c1-8(20)26-11-6-14-16(15(7-11)27-9(2)21)18(23)12-4-3-10(19(24)25)5-13(12)17(14)22/h3-7H,1-2H3,(H,24,25)
InChIKeyZFUOACCFZYIFQI-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.01
Rot. Bonds3

About 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid

5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 54544855) has the molecular formula C19H12O8 and a molecular weight of 368.30 g/mol. Its IUPAC name is 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID54544855
Molecular FormulaC19H12O8
Molecular Weight368.30 g/mol
Exact Mass368.05
IUPAC Name5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1cc(C(=O)O)ccc1C2=O
InChIInChI=1S/C19H12O8/c1-8(20)26-11-6-14-16(15(7-11)27-9(2)21)18(23)12-4-3-10(19(24)25)5-13(12)17(14)22/h3-7H,1-2H3,(H,24,25)
InChIKeyZFUOACCFZYIFQI-UHFFFAOYSA-N
XLogP2.01
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
7-formyloxy-9-oxofluorene-2-carboxylic acid
CID 58307545
9,10-dioxoanthracene-1,2,6-tricarboxylic acid
CID 150170730
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
CID 58288723

Frequently Asked Questions

What is the IUPAC name of 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid (CID 54544855) is 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid is CC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1cc(C(=O)O)ccc1C2=O.
What is the InChIKey of 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is ZFUOACCFZYIFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O8/c1-8(20)26-11-6-14-16(15(7-11)27-9(2)21)18(23)12-4-3-10(19(24)25)5-13(12)17(14)22/h3-7H,1-2H3,(H,24,25).
What are the key properties of 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 368.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 54544855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).