[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate

C16H16O4 — CID 15258350

IUPAC[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate
SMILESCC(=O)O[C@@]12C(=O)c3ccccc3C(=O)[C@@H]1CC2(C)C
InChIInChI=1S/C16H16O4/c1-9(17)20-16-12(8-15(16,2)3)13(18)10-6-4-5-7-11(10)14(16)19/h4-7,12H,8H2,1-3H3/t12-,16+/m0/s1
InChIKeyAECIEYOJWDYNJL-BLLLJJGKSA-N
MW272.30 g/mol
LogP2.41
Rot. Bonds1

About [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate

[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate (PubChem CID 15258350) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate.

Molecular Properties

Compound Name[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate
PubChem CID15258350
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate
SMILESCC(=O)O[C@@]12C(=O)c3ccccc3C(=O)[C@@H]1CC2(C)C
InChIInChI=1S/C16H16O4/c1-9(17)20-16-12(8-15(16,2)3)13(18)10-6-4-5-7-11(10)14(16)19/h4-7,12H,8H2,1-3H3/t12-,16+/m0/s1
InChIKeyAECIEYOJWDYNJL-BLLLJJGKSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate with MolForge

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Related Compounds

(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 70396828
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
CID 15140830
(1-phenylcyclopropyl) acetate
CID 121216912
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
(1',3'-dioxospiro[2,5-dihydropyran-6,2'-indene]-2-yl) acetate
CID 15584921
[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
CID 98052185
[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
CID 95240377
[(3R,5S)-1,5-dimethyl-3-phenylpiperidin-3-yl] acetate
CID 684754
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
(1,5-dimethyl-3-phenylpiperidin-3-yl) acetate;hydrochloride
CID 126478160
[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate
CID 144517003

Frequently Asked Questions

What is the IUPAC name of [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate?
The IUPAC name of [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate (CID 15258350) is [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate.
What is the SMILES notation for [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate?
The canonical SMILES for [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate is CC(=O)O[C@@]12C(=O)c3ccccc3C(=O)[C@@H]1CC2(C)C.
What is the InChIKey of [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate?
The InChIKey is AECIEYOJWDYNJL-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H16O4/c1-9(17)20-16-12(8-15(16,2)3)13(18)10-6-4-5-7-11(10)14(16)19/h4-7,12H,8H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate?
[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate is sourced from PubChem (CID 15258350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).