(8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate

C18H12O6 — CID 16068

IUPAC(8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cccc1C2=O
InChIInChI=1S/C18H12O6/c1-9(19)23-13-7-3-5-11-15(13)18(22)16-12(17(11)21)6-4-8-14(16)24-10(2)20/h3-8H,1-2H3
InChIKeyBDYRYAFJCKWMGQ-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.31
Rot. Bonds2

About (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate

(8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate (PubChem CID 16068) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate.

Molecular Properties

Compound Name(8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate
PubChem CID16068
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name(8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cccc1C2=O
InChIInChI=1S/C18H12O6/c1-9(19)23-13-7-3-5-11-15(13)18(22)16-12(17(11)21)6-4-8-14(16)24-10(2)20/h3-8H,1-2H3
InChIKeyBDYRYAFJCKWMGQ-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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Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate?
The IUPAC name of (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate (CID 16068) is (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate.
What is the SMILES notation for (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate?
The canonical SMILES for (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cccc1C2=O.
What is the InChIKey of (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate?
The InChIKey is BDYRYAFJCKWMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-9(19)23-13-7-3-5-11-15(13)18(22)16-12(17(11)21)6-4-8-14(16)24-10(2)20/h3-8H,1-2H3.
What are the key properties of (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate?
(8-acetyloxy-9,10-dioxoanthracen-1-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 (8-acetyloxy-9,10-dioxoanthracen-1-yl) acetate is sourced from PubChem (CID 16068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).