3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one

C17H20O4Se — CID 567230

IUPAC3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one
SMILESO=C1C2CCC3(OCCO3)C(C2)CC1[Se](=O)c1ccccc1
InChIInChI=1S/C17H20O4Se/c18-16-12-6-7-17(20-8-9-21-17)13(10-12)11-15(16)22(19)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2
InChIKeyPCQZGSWAKXCYHF-UHFFFAOYSA-N
MW367.30 g/mol
LogP1.82
Rot. Bonds2

About 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one

3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one (PubChem CID 567230) has the molecular formula C17H20O4Se and a molecular weight of 367.30 g/mol. Its IUPAC name is 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one.

Molecular Properties

Compound Name3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one
PubChem CID567230
Molecular FormulaC17H20O4Se
Molecular Weight367.30 g/mol
Exact Mass368.05
IUPAC Name3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one
SMILESO=C1C2CCC3(OCCO3)C(C2)CC1[Se](=O)c1ccccc1
InChIInChI=1S/C17H20O4Se/c18-16-12-6-7-17(20-8-9-21-17)13(10-12)11-15(16)22(19)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2
InChIKeyPCQZGSWAKXCYHF-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 51.82
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

(4'R)-4'-phenylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-9'-one
CID 134945837
(4'aS,5'S,8'aR)-8'a-benzyl-5'-methylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 118291500
rac-(1'S,4a'R,8a'S)-4a'-benzyl-1'-methylhexahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalen]-5'(3'H)-one
CID 118291501
Phenyl(3-oxaspiro[bicyclo[3.3.1]nonane-9,2'-[1,3]dioxolan]-7-yl)methanone
CID 121425313
phenyl((1R,5S)-3-oxaspiro[bicyclo[3.3.1]nonane-9,2'-[1,3]dioxolan]-7-yl)methanone
CID 131748334
(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione
CID 134486102
1-Phenylselanylethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 141398516
8-[(Z)-1-phenylbut-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one
CID 9994159
8-[(E)-1-phenylbut-1-enyl]-1,4-dioxaspiro[4.5]decan-7-one
CID 10266010
(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one
CID 10408121
6-(Phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 10471534
(1'S,6'S)-3'-phenylseleninylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one
CID 10476468

Frequently Asked Questions

What is the IUPAC name of 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
The IUPAC name of 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one (CID 567230) is 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one.
What is the SMILES notation for 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
The canonical SMILES for 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one is O=C1C2CCC3(OCCO3)C(C2)CC1[Se](=O)c1ccccc1.
What is the InChIKey of 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
The InChIKey is PCQZGSWAKXCYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4Se/c18-16-12-6-7-17(20-8-9-21-17)13(10-12)11-15(16)22(19)14-4-2-1-3-5-14/h1-5,12-13,15H,6-11H2.
What are the key properties of 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one?
3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one has a molecular weight of 367.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-phenylseleninylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-one is sourced from PubChem (CID 567230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).