2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid

C20H14O8 — CID 10385215

IUPAC2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
SMILESCC(=O)Oc1cc(CC(=O)O)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14O8/c1-9(21)27-14-7-11(8-15(23)24)20(28-10(2)22)17-16(14)18(25)12-5-3-4-6-13(12)19(17)26/h3-7H,8H2,1-2H3,(H,23,24)
InChIKeyOLEZLSSTFDNLEL-UHFFFAOYSA-N
MW382.32 g/mol
LogP1.94
Rot. Bonds4

About 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid

2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid (PubChem CID 10385215) has the molecular formula C20H14O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
PubChem CID10385215
Molecular FormulaC20H14O8
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
SMILESCC(=O)Oc1cc(CC(=O)O)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14O8/c1-9(21)27-14-7-11(8-15(23)24)20(28-10(2)22)17-16(14)18(25)12-5-3-4-6-13(12)19(17)26/h3-7H,8H2,1-2H3,(H,23,24)
InChIKeyOLEZLSSTFDNLEL-UHFFFAOYSA-N
XLogP1.94
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 51.94
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

(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate
CID 132768427
2-(9-oxofluoren-1-yl)acetic acid
CID 12692062
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate
CID 151602596
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855
tert-butyl [2-[(3-ethenylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-9,10-dioxoanthracen-1-yl] carbonate
CID 102073667
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid?
The IUPAC name of 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid (CID 10385215) is 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid.
What is the SMILES notation for 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid?
The canonical SMILES for 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid is CC(=O)Oc1cc(CC(=O)O)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid?
The InChIKey is OLEZLSSTFDNLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8/c1-9(21)27-14-7-11(8-15(23)24)20(28-10(2)22)17-16(14)18(25)12-5-3-4-6-13(12)19(17)26/h3-7H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid?
2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid has a molecular weight of 382.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid is sourced from PubChem (CID 10385215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).