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

C17H22O4Se — CID 86703720

IUPACethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1([Se]c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O4Se/c1-2-19-15(18)16(22-14-6-4-3-5-7-14)8-10-17(11-9-16)20-12-13-21-17/h3-7H,2,8-13H2,1H3
InChIKeyDHUWNZPUPLZPPN-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.06
Rot. Bonds4

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

ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 86703720) has the molecular formula C17H22O4Se and a molecular weight of 369.32 g/mol. Its IUPAC name is ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID86703720
Molecular FormulaC17H22O4Se
Molecular Weight369.32 g/mol
Exact Mass370.07
IUPAC Nameethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1([Se]c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H22O4Se/c1-2-19-15(18)16(22-14-6-4-3-5-7-14)8-10-17(11-9-16)20-12-13-21-17/h3-7H,2,8-13H2,1H3
InChIKeyDHUWNZPUPLZPPN-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 86703720) is ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1([Se]c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is DHUWNZPUPLZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4Se/c1-2-19-15(18)16(22-14-6-4-3-5-7-14)8-10-17(11-9-16)20-12-13-21-17/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 369.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-phenylselanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 86703720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).