(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate

C19H14O6 — CID 71556786

IUPAC(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate
SMILESCC(=O)OCC1COc2ccc3c(c2O1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H14O6/c1-10(20)23-8-11-9-24-15-7-6-14-16(19(15)25-11)18(22)13-5-3-2-4-12(13)17(14)21/h2-7,11H,8-9H2,1H3
InChIKeyDKAKNZSEEPNTDF-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.16
Rot. Bonds2

About (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate

(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate (PubChem CID 71556786) has the molecular formula C19H14O6 and a molecular weight of 338.31 g/mol. Its IUPAC name is (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate.

Molecular Properties

Compound Name(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate
PubChem CID71556786
Molecular FormulaC19H14O6
Molecular Weight338.31 g/mol
Exact Mass338.08
IUPAC Name(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate
SMILESCC(=O)OCC1COc2ccc3c(c2O1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H14O6/c1-10(20)23-8-11-9-24-15-7-6-14-16(19(15)25-11)18(22)13-5-3-2-4-12(13)17(14)21/h2-7,11H,8-9H2,1H3
InChIKeyDKAKNZSEEPNTDF-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate?
The IUPAC name of (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate (CID 71556786) is (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate.
What is the SMILES notation for (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate?
The canonical SMILES for (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate is CC(=O)OCC1COc2ccc3c(c2O1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate?
The InChIKey is DKAKNZSEEPNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-10(20)23-8-11-9-24-15-7-6-14-16(19(15)25-11)18(22)13-5-3-2-4-12(13)17(14)21/h2-7,11H,8-9H2,1H3.
What are the key properties of (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate?
(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate has a molecular weight of 338.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate is sourced from PubChem (CID 71556786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).