ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate

C17H20O5Se — CID 602543

IUPACethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)C1([Se]c2ccccc2)CC2(CCC1=O)OCCO2
InChIInChI=1S/C17H20O5Se/c1-2-20-15(19)17(23-13-6-4-3-5-7-13)12-16(9-8-14(17)18)21-10-11-22-16/h3-7H,2,8-12H2,1H3
InChIKeyPQZYKDWQTQHRCU-UHFFFAOYSA-N
MW383.30 g/mol
LogP1.23
Rot. Bonds4

About ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate

ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 602543) has the molecular formula C17H20O5Se and a molecular weight of 383.30 g/mol. Its IUPAC name is ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID602543
Molecular FormulaC17H20O5Se
Molecular Weight383.30 g/mol
Exact Mass384.05
IUPAC Nameethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)C1([Se]c2ccccc2)CC2(CCC1=O)OCCO2
InChIInChI=1S/C17H20O5Se/c1-2-20-15(19)17(23-13-6-4-3-5-7-13)12-16(9-8-14(17)18)21-10-11-22-16/h3-7H,2,8-12H2,1H3
InChIKeyPQZYKDWQTQHRCU-UHFFFAOYSA-N
XLogP1.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-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 2-oxo-1-(phenylseleno)cyclohexanecarboxylate
CID 12190836
(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 138978386
Methyl 7-benzyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 53871784
Methyl 9-benzyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 60132275
(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one
CID 67561738
Methyl 3-benzyl-5-ethoxy-5-methoxy-2-oxocyclohexane-1-carboxylate
CID 67562755
4-Methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid
CID 67562756
Methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate
CID 67563110
Ethyl 8-(phenylselanyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 86703720
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxyphenylethylacetoacetate
CID 131715180
Ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate
CID 139793388
1-Phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 141398516

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 602543) is ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate is CCOC(=O)C1([Se]c2ccccc2)CC2(CCC1=O)OCCO2.
What is the InChIKey of ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is PQZYKDWQTQHRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5Se/c1-2-20-15(19)17(23-13-6-4-3-5-7-13)12-16(9-8-14(17)18)21-10-11-22-16/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 383.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-7-phenylselanyl-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 602543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).