(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one

C20H24O3Se — CID 10408121

IUPAC(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one
SMILESO=C1C([Se]c2ccccc2)CC[C@H]2CC3C[C@]12CCC31OCCO1
InChIInChI=1S/C20H24O3Se/c21-18-17(24-16-4-2-1-3-5-16)7-6-14-12-15-13-19(14,18)8-9-20(15)22-10-11-23-20/h1-5,14-15,17H,6-13H2/t14-,15?,17?,19-/m0/s1
InChIKeyCBEMAADZNMJLBU-QSUGNCRHSA-N
MW391.37 g/mol
LogP2.72
Rot. Bonds2

About (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one

(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one (PubChem CID 10408121) has the molecular formula C20H24O3Se and a molecular weight of 391.37 g/mol. Its IUPAC name is (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one.

Molecular Properties

Compound Name(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one
PubChem CID10408121
Molecular FormulaC20H24O3Se
Molecular Weight391.37 g/mol
Exact Mass392.09
IUPAC Name(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one
SMILESO=C1C([Se]c2ccccc2)CC[C@H]2CC3C[C@]12CCC31OCCO1
InChIInChI=1S/C20H24O3Se/c21-18-17(24-16-4-2-1-3-5-16)7-6-14-12-15-13-19(14,18)8-9-20(15)22-10-11-23-20/h1-5,14-15,17H,6-13H2/t14-,15?,17?,19-/m0/s1
InChIKeyCBEMAADZNMJLBU-QSUGNCRHSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.72
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

(1'S,4a'S,8a'S)-1'-methyl-4a'-phenylhexahydro-1'H-spiro[1,3-dioxolane-2,2'-naphthalen]-5'(3'H)-one
CID 118291376
(2'E,3'aR,4'R,7'aR)-2'-[(2-fluorophenyl)methylidene]-4',7'a-dimethylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydro-3H-indene]-1'-one
CID 135131615
Bicyclo[3.3.1]nonan-2-one, 6,6-ethylenedioxy-3-(phenylselenoxide)-
CID 567230
(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one
CID 11728926
3,3-(Ethylenedioxy)-11-(4-ethylphenyl)-5-estren-17-one
CID 54369818
trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
CID 58103748
(4aS,9aS)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one
CID 66550155
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67788999
3,3-(Ethylenedioxy)-11beta-(4-vinylphenyl)-5-estren-17-one
CID 67789045
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 67831570
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 68087379
(4aR,9aR)-4a-benzylspiro[1,3,4,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-one
CID 68226986

Frequently Asked Questions

What is the IUPAC name of (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one?
The IUPAC name of (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one (CID 10408121) is (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one.
What is the SMILES notation for (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one?
The canonical SMILES for (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one is O=C1C([Se]c2ccccc2)CC[C@H]2CC3C[C@]12CCC31OCCO1.
What is the InChIKey of (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one?
The InChIKey is CBEMAADZNMJLBU-QSUGNCRHSA-N. The full InChI is InChI=1S/C20H24O3Se/c21-18-17(24-16-4-2-1-3-5-16)7-6-14-12-15-13-19(14,18)8-9-20(15)22-10-11-23-20/h1-5,14-15,17H,6-13H2/t14-,15?,17?,19-/m0/s1.
What are the key properties of (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one?
(1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one has a molecular weight of 391.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'S)-3'-phenylselanylspiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodecane]-2'-one is sourced from PubChem (CID 10408121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).