6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one

C15H18O3Se — CID 10471534

IUPAC6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESO=C1CCCC2(OCCO2)C1C[Se]c1ccccc1
InChIInChI=1S/C15H18O3Se/c16-14-7-4-8-15(17-9-10-18-15)13(14)11-19-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyURMQZVWROPXONK-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.55
Rot. Bonds3

About 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one

6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one (PubChem CID 10471534) has the molecular formula C15H18O3Se and a molecular weight of 325.27 g/mol. Its IUPAC name is 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
PubChem CID10471534
Molecular FormulaC15H18O3Se
Molecular Weight325.27 g/mol
Exact Mass326.04
IUPAC Name6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESO=C1CCCC2(OCCO2)C1C[Se]c1ccccc1
InChIInChI=1S/C15H18O3Se/c16-14-7-4-8-15(17-9-10-18-15)13(14)11-19-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyURMQZVWROPXONK-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
8-Phenyl-1,4-dioxaspiro[4.5]decan-7-one
CID 134861670
8-(2-Methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 135086267
8-(4-Methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 135086694
8-(3-Methylphenyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 135087001
(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 138978386
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
Ethyl 8-(phenylselanyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 86703720
7-Benzyl-1,4-dioxaspiro[4.5]decan-8-one
CID 101119844
1-Phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 141398516
2-Benzyl-3-(methoxymethoxy)cyclohexan-1-one
CID 153803170

Frequently Asked Questions

What is the IUPAC name of 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
The IUPAC name of 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one (CID 10471534) is 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one.
What is the SMILES notation for 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
The canonical SMILES for 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one is O=C1CCCC2(OCCO2)C1C[Se]c1ccccc1.
What is the InChIKey of 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
The InChIKey is URMQZVWROPXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3Se/c16-14-7-4-8-15(17-9-10-18-15)13(14)11-19-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one has a molecular weight of 325.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 10471534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).