ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate

C18H16O5 — CID 10543108

IUPACethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H]1CC(=O)[C@H]2O1
InChIInChI=1S/C18H16O5/c1-2-22-18(21)14-12(9-6-4-3-5-7-9)16(20)15-13(14)11-8-10(19)17(15)23-11/h3-7,11,13,15,17H,2,8H2,1H3/t11-,13+,15+,17+/m0/s1
InChIKeyRGIJPHLJJLMQCN-BYMSMCERSA-N
MW312.32 g/mol
LogP1.56
Rot. Bonds3

About ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate

ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate (PubChem CID 10543108) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
PubChem CID10543108
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Nameethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H]1CC(=O)[C@H]2O1
InChIInChI=1S/C18H16O5/c1-2-22-18(21)14-12(9-6-4-3-5-7-9)16(20)15-13(14)11-8-10(19)17(15)23-11/h3-7,11,13,15,17H,2,8H2,1H3/t11-,13+,15+,17+/m0/s1
InChIKeyRGIJPHLJJLMQCN-BYMSMCERSA-N
XLogP1.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
ethyl (2R)-5-oxo-4-phenyl-2-propan-2-yl-2H-furan-3-carboxylate
CID 101448168
ethyl (1S,2R,6S,7S,9S)-9-(2-methoxyethoxymethoxy)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103647
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
CID 86084941
ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 101154723
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
diethyl 2,6-dimethyl-4-phenyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 141416845

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate (CID 10543108) is ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H]1CC(=O)[C@H]2O1.
What is the InChIKey of ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
The InChIKey is RGIJPHLJJLMQCN-BYMSMCERSA-N. The full InChI is InChI=1S/C18H16O5/c1-2-22-18(21)14-12(9-6-4-3-5-7-9)16(20)15-13(14)11-8-10(19)17(15)23-11/h3-7,11,13,15,17H,2,8H2,1H3/t11-,13+,15+,17+/m0/s1.
What are the key properties of ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate?
ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate is sourced from PubChem (CID 10543108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).