methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate

C20H16O4 — CID 134866479

IUPACmethyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate
SMILESCOC(=O)CC1c2ccccc2CC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H16O4/c1-24-17(21)10-16-13-7-3-2-6-12(13)11-20(16)18(22)14-8-4-5-9-15(14)19(20)23/h2-9,16H,10-11H2,1H3
InChIKeyRFYKXEJWKTVEOK-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.95
Rot. Bonds2

About methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate

methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate (PubChem CID 134866479) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate
PubChem CID134866479
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Namemethyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate
SMILESCOC(=O)CC1c2ccccc2CC12C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H16O4/c1-24-17(21)10-16-13-7-3-2-6-12(13)11-20(16)18(22)14-8-4-5-9-15(14)19(20)23/h2-9,16H,10-11H2,1H3
InChIKeyRFYKXEJWKTVEOK-UHFFFAOYSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 759372
Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
(2-Naphthalen-1-yl-1,3-dioxo-indan-2-yl)-acetic acid methyl ester
CID 911052
methyl (1S,2R,9S,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate
CID 162645126
methyl (1S,2R,9R,12S)-4,12-dimethyl-14-methylidene-13-oxotetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylate
CID 162646975
Dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162656615
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
4-[5'-(3-Carboxypropanoyl)-6,6'-dimethyl-2,2'-spirobi[1,3-dihydroindene]-5-yl]-4-oxobutanoic acid
CID 382643
Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-oxo-1,2,3,6,7,8-hexahydro-as-indacene-2-carboxylate
CID 385670
Dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162669235

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate?
The IUPAC name of methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate (CID 134866479) is methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate.
What is the SMILES notation for methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate?
The canonical SMILES for methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate is COC(=O)CC1c2ccccc2CC12C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate?
The InChIKey is RFYKXEJWKTVEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c1-24-17(21)10-16-13-7-3-2-6-12(13)11-20(16)18(22)14-8-4-5-9-15(14)19(20)23/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate?
methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate has a molecular weight of 320.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1',3'-dioxospiro[1,3-dihydroindene-2,2'-indene]-1-yl)acetate is sourced from PubChem (CID 134866479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).