ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate

C19H20O4 — CID 10990596

IUPACethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc(=O)c2c1CCCCC2
InChIInChI=1S/C19H20O4/c1-2-22-19(21)16-14-11-7-4-8-12-15(14)18(20)23-17(16)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyDZIDWHRWRHCPOR-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.75
Rot. Bonds3

About ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate

ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate (PubChem CID 10990596) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate
PubChem CID10990596
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc(=O)c2c1CCCCC2
InChIInChI=1S/C19H20O4/c1-2-22-19(21)16-14-11-7-4-8-12-15(14)18(20)23-17(16)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyDZIDWHRWRHCPOR-UHFFFAOYSA-N
XLogP3.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate?
The IUPAC name of ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate (CID 10990596) is ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate.
What is the SMILES notation for ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate?
The canonical SMILES for ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc(=O)c2c1CCCCC2.
What is the InChIKey of ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate?
The InChIKey is DZIDWHRWRHCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-22-19(21)16-14-11-7-4-8-12-15(14)18(20)23-17(16)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3.
What are the key properties of ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate?
ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate is sourced from PubChem (CID 10990596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).