2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile

C21H26N2O2 — CID 559657

IUPAC2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile
SMILESCC12CCC(=C(C#N)C#N)CC1CCC1(C)C2=CCCC12OCCO2
InChIInChI=1S/C21H26N2O2/c1-19-8-5-15(16(13-22)14-23)12-17(19)6-9-20(2)18(19)4-3-7-21(20)24-10-11-25-21/h4,17H,3,5-12H2,1-2H3
InChIKeyXTUPJCGEVPRDOA-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.40
Rot. Bonds

About 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile

2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile (PubChem CID 559657) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile
PubChem CID559657
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile
SMILESCC12CCC(=C(C#N)C#N)CC1CCC1(C)C2=CCCC12OCCO2
InChIInChI=1S/C21H26N2O2/c1-19-8-5-15(16(13-22)14-23)12-17(19)6-9-20(2)18(19)4-3-7-21(20)24-10-11-25-21/h4,17H,3,5-12H2,1-2H3
InChIKeyXTUPJCGEVPRDOA-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile (CID 559657) is 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile is CC12CCC(=C(C#N)C#N)CC1CCC1(C)C2=CCCC12OCCO2.
What is the InChIKey of 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile?
The InChIKey is XTUPJCGEVPRDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-19-8-5-15(16(13-22)14-23)12-17(19)6-9-20(2)18(19)4-3-7-21(20)24-10-11-25-21/h4,17H,3,5-12H2,1-2H3.
What are the key properties of 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile?
2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile has a molecular weight of 338.45 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-ylidene)propanedinitrile is sourced from PubChem (CID 559657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).