dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

C17H14O6 — CID 162669235

IUPACdimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C=CC3=O
InChIInChI=1S/C17H14O6/c1-22-15(20)17(16(21)23-2)7-9-5-11-12(6-10(9)8-17)14(19)4-3-13(11)18/h3-6H,7-8H2,1-2H3
InChIKeyKGZFRQCIHUSOPA-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.05
Rot. Bonds2

About dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162669235) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162669235
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Namedimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C=CC3=O
InChIInChI=1S/C17H14O6/c1-22-15(20)17(16(21)23-2)7-9-5-11-12(6-10(9)8-17)14(19)4-3-13(11)18/h3-6H,7-8H2,1-2H3
InChIKeyKGZFRQCIHUSOPA-UHFFFAOYSA-N
XLogP1.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Trazeolide
CID 444705
(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 759372
2H-Indene-2,2-dicarboxylic acid, 5-acetyl-1,3-dihydro-, diethyl ester
CID 10494715
ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 10910629
2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid
CID 118753155
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
Dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162656615
Dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162659139
1H-Indene-2-carboxylic acid, 2,3-dihydro-1-oxo-6-methyl-, methyl ester
CID 382672
Ethyl 1,3-dioxo-2,3-dihydro-1H-indene-2-carboxylate
CID 589648
Methyl 3-oxo-1,2,5,6,7,8-hexahydrocyclopenta[b]naphthalene-2-carboxylate
CID 382674

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162669235) is dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C=CC3=O.
What is the InChIKey of dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is KGZFRQCIHUSOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-22-15(20)17(16(21)23-2)7-9-5-11-12(6-10(9)8-17)14(19)4-3-13(11)18/h3-6H,7-8H2,1-2H3.
What are the key properties of dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 314.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162669235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).