(1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile

C21H26N2O2 — CID 146166955

IUPAC(1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile
SMILESCC1(C#N)CCCC2(C#N)C3CC4C=C[C@@]3(CC[C@H]12)CC41OCCO1
InChIInChI=1S/C21H26N2O2/c1-18(13-22)5-2-6-20(14-23)16(18)4-8-19-7-3-15(11-17(19)20)21(12-19)24-9-10-25-21/h3,7,15-17H,2,4-6,8-12H2,1H3/t15?,16-,17?,18?,19-,20?/m1/s1
InChIKeyRFKLUJDBCIARCB-JSTQWCLSSA-N
MW338.45 g/mol
LogP3.95
Rot. Bonds

About (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile

(1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile (PubChem CID 146166955) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile.

Molecular Properties

Compound Name(1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile
PubChem CID146166955
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile
SMILESCC1(C#N)CCCC2(C#N)C3CC4C=C[C@@]3(CC[C@H]12)CC41OCCO1
InChIInChI=1S/C21H26N2O2/c1-18(13-22)5-2-6-20(14-23)16(18)4-8-19-7-3-15(11-17(19)20)21(12-19)24-9-10-25-21/h3,7,15-17H,2,4-6,8-12H2,1H3/t15?,16-,17?,18?,19-,20?/m1/s1
InChIKeyRFKLUJDBCIARCB-JSTQWCLSSA-N
XLogP3.95
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile with MolForge

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Related Compounds

(1'R,6'R,8'R)-spiro[1,3-dioxolane-2,12'-tricyclo[6.2.2.01,6]dodec-9-ene]-2'-one
CID 135043208
(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 102497052
(1'R,4'R)-1',7',7'-trimethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]
CID 134875237
7-methyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile
CID 10654993
(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
CID 131880506
1',4,5-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]
CID 575298
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
(1S,4R,5R,9R,10R,13R)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 102163748
(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 21122835
(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile
CID 44725299
6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
CID 500009
spiro[1,3-dioxolane-2,10'-tricyclo[4.4.0.02,8]decane]-7',7'-dicarbonitrile
CID 5248847

Frequently Asked Questions

What is the IUPAC name of (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
The IUPAC name of (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile (CID 146166955) is (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile.
What is the SMILES notation for (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
The canonical SMILES for (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile is CC1(C#N)CCCC2(C#N)C3CC4C=C[C@@]3(CC[C@H]12)CC41OCCO1.
What is the InChIKey of (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
The InChIKey is RFKLUJDBCIARCB-JSTQWCLSSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-18(13-22)5-2-6-20(14-23)16(18)4-8-19-7-3-15(11-17(19)20)21(12-19)24-9-10-25-21/h3,7,15-17H,2,4-6,8-12H2,1H3/t15?,16-,17?,18?,19-,20?/m1/s1.
What are the key properties of (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
(1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile has a molecular weight of 338.45 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'R)-5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile is sourced from PubChem (CID 146166955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).