(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate

C18H12O6 — CID 3754690

IUPAC(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c1-9(19)23-11-7-14-16(15(8-11)24-10(2)20)18(22)13-6-4-3-5-12(13)17(14)21/h3-8H,1-2H3
InChIKeyPAZMTMHZLAZJRP-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.31
Rot. Bonds2

About (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate

(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate (PubChem CID 3754690) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
PubChem CID3754690
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c1-9(19)23-11-7-14-16(15(8-11)24-10(2)20)18(22)13-6-4-3-5-12(13)17(14)21/h3-8H,1-2H3
InChIKeyPAZMTMHZLAZJRP-UHFFFAOYSA-N
XLogP2.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
(5,8-diacetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 57062472
2-(1,4-diacetyloxy-9,10-dioxoanthracen-2-yl)acetic acid
CID 10385215
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(5-methyl-6,11-dioxobenzo[b]carbazol-2-yl) acetate
CID 10615565
[3-(1,3-diacetyloxybutyl)-9,10-dioxo-4-(2-oxopropyl)anthracen-1-yl] acetate
CID 132768427
(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate
CID 53322265

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
The IUPAC name of (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate (CID 3754690) is (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate.
What is the SMILES notation for (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
The canonical SMILES for (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate is CC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
The InChIKey is PAZMTMHZLAZJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-9(19)23-11-7-14-16(15(8-11)24-10(2)20)18(22)13-6-4-3-5-12(13)17(14)21/h3-8H,1-2H3.
What are the key properties of (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate has a molecular weight of 324.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate is sourced from PubChem (CID 3754690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).