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

C18H12O6 — CID 3905449

IUPAC(1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1OC(C)=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c1-9(19)23-14-8-7-13-15(18(14)24-10(2)20)17(22)12-6-4-3-5-11(12)16(13)21/h3-8H,1-2H3
InChIKeyJERBUBCQUQOHIC-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.31
Rot. Bonds2

About (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate

(1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate (PubChem CID 3905449) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
PubChem CID3905449
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name(1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1OC(C)=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c1-9(19)23-14-8-7-13-15(18(14)24-10(2)20)17(22)12-6-4-3-5-11(12)16(13)21/h3-8H,1-2H3
InChIKeyJERBUBCQUQOHIC-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 (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
The IUPAC name of (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate (CID 3905449) is (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate.
What is the SMILES notation for (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
The canonical SMILES for (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate is CC(=O)Oc1ccc2c(c1OC(C)=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
The InChIKey is JERBUBCQUQOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-9(19)23-14-8-7-13-15(18(14)24-10(2)20)17(22)12-6-4-3-5-11(12)16(13)21/h3-8H,1-2H3.
What are the key properties of (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate?
(1-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 (1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate is sourced from PubChem (CID 3905449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).