diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate

C17H18O6 — CID 92522808

IUPACdiethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18O6/c1-3-22-16(20)12-9-13(17(21)23-4-2)15(19)11-8-6-5-7-10(11)14(12)18/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+
InChIKeyDQQXHVALWWDZRX-BETUJISGSA-N
MW318.33 g/mol
LogP1.81
Rot. Bonds4

About diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate

diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate (PubChem CID 92522808) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
PubChem CID92522808
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namediethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18O6/c1-3-22-16(20)12-9-13(17(21)23-4-2)15(19)11-8-6-5-7-10(11)14(12)18/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+
InChIKeyDQQXHVALWWDZRX-BETUJISGSA-N
XLogP1.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate with MolForge

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Related Compounds

ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 102165448
cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
CID 92529663
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
CID 102511368
ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 70121974
ethyl 8-methoxy-4-oxo-2,3-dihydro-1H-quinoline-3-carboxylate
CID 141043636
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 18319512
ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 57325675

Frequently Asked Questions

What is the IUPAC name of diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate?
The IUPAC name of diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate (CID 92522808) is diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate.
What is the SMILES notation for diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate?
The canonical SMILES for diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)C(=O)c2ccccc2C1=O.
What is the InChIKey of diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate?
The InChIKey is DQQXHVALWWDZRX-BETUJISGSA-N. The full InChI is InChI=1S/C17H18O6/c1-3-22-16(20)12-9-13(17(21)23-4-2)15(19)11-8-6-5-7-10(11)14(12)18/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13+.
What are the key properties of diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate?
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate is sourced from PubChem (CID 92522808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).