(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate

C15H13BrO6 — CID 132765427

IUPAC(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate
SMILESCC(=O)OC1=C2C(=O)C(Br)=C(C)C(=O)C2C(OC(C)=O)C=C1
InChIInChI=1S/C15H13BrO6/c1-6-13(16)15(20)12-10(22-8(3)18)5-4-9(21-7(2)17)11(12)14(6)19/h4-5,9,11H,1-3H3
InChIKeyWFEZHMNDNYHDIO-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.74
Rot. Bonds2

About (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate

(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate (PubChem CID 132765427) has the molecular formula C15H13BrO6 and a molecular weight of 369.17 g/mol. Its IUPAC name is (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate
PubChem CID132765427
Molecular FormulaC15H13BrO6
Molecular Weight369.17 g/mol
Exact Mass367.99
IUPAC Name(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate
SMILESCC(=O)OC1=C2C(=O)C(Br)=C(C)C(=O)C2C(OC(C)=O)C=C1
InChIInChI=1S/C15H13BrO6/c1-6-13(16)15(20)12-10(22-8(3)18)5-4-9(21-7(2)17)11(12)14(6)19/h4-5,9,11H,1-3H3
InChIKeyWFEZHMNDNYHDIO-UHFFFAOYSA-N
XLogP1.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate
CID 10613997
methyl 2-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)acetate
CID 14089289
(4-oxo-5-pentylcyclopent-2-en-1-yl) acetate
CID 14097491
[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate
CID 69190602
(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
CID 142859283
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 10058507
(2-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl) acetate
CID 145423225
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
CID 121399560

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate (CID 132765427) is (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate is CC(=O)OC1=C2C(=O)C(Br)=C(C)C(=O)C2C(OC(C)=O)C=C1.
What is the InChIKey of (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate?
The InChIKey is WFEZHMNDNYHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO6/c1-6-13(16)15(20)12-10(22-8(3)18)5-4-9(21-7(2)17)11(12)14(6)19/h4-5,9,11H,1-3H3.
What are the key properties of (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate?
(4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate has a molecular weight of 369.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-6-bromo-7-methyl-5,8-dioxo-1,8a-dihydronaphthalen-1-yl) acetate is sourced from PubChem (CID 132765427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).