1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

C17H22O4Se — CID 141398516

IUPAC1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)C1CCC2(CC1)OCCO2)[Se]c1ccccc1
InChIInChI=1S/C17H22O4Se/c1-13(22-15-5-3-2-4-6-15)21-16(18)14-7-9-17(10-8-14)19-11-12-20-17/h2-6,13-14H,7-12H2,1H3
InChIKeyPSNYNJVHAPBWFW-UHFFFAOYSA-N
MW369.32 g/mol
LogP1.84
Rot. Bonds4

About 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 141398516) has the molecular formula C17H22O4Se and a molecular weight of 369.32 g/mol. Its IUPAC name is 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID141398516
Molecular FormulaC17H22O4Se
Molecular Weight369.32 g/mol
Exact Mass370.07
IUPAC Name1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)C1CCC2(CC1)OCCO2)[Se]c1ccccc1
InChIInChI=1S/C17H22O4Se/c1-13(22-15-5-3-2-4-6-15)21-16(18)14-7-9-17(10-8-14)19-11-12-20-17/h2-6,13-14H,7-12H2,1H3
InChIKeyPSNYNJVHAPBWFW-UHFFFAOYSA-N
XLogP1.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
CID 67511979
Methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate
CID 15273985
8-[1-[Dimethyl(phenyl)silyl]ethenyl]-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 154720480
Bicyclo[3.3.1]nonan-2-one, 6,6-ethylenedioxy-3-(phenylselenoxide)-
CID 567230
1,4-Dioxaspiro[4.5]decan-8-one, 7-ethoxycarbonyl-7-(phenylsesenyl)-
CID 602543
4-Benzyl-4-carbomethoxy-1-cyclohexaneone ethylene ketal
CID 12251260
Ethyl 8-(3-phenylpropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 21920709
8-(3-Phenylpropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 21920804
ethyl (7S,8S)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 54426725
ethyl (7S,8R)-7-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 57111871
Ethyl 8-(2-phenylethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58388166
Ethyl 8-benzyl-1,4-dioxa-spiro[4,5]decane-8-carboxylate
CID 59218761

Frequently Asked Questions

What is the IUPAC name of 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 141398516) is 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate is CC(OC(=O)C1CCC2(CC1)OCCO2)[Se]c1ccccc1.
What is the InChIKey of 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is PSNYNJVHAPBWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4Se/c1-13(22-15-5-3-2-4-6-15)21-16(18)14-7-9-17(10-8-14)19-11-12-20-17/h2-6,13-14H,7-12H2,1H3.
What are the key properties of 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 369.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 141398516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).