(1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile

C15H22N2OSi — CID 132648547

IUPAC(1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile
SMILESC[C@]12CC=C[C@@]1(C)[C@H](C#N)C[C@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C15H22N2OSi/c1-13-7-6-8-14(13,2)15(11-17,9-12(13)10-16)18-19(3,4)5/h6-7,12H,8-9H2,1-5H3/t12-,13-,14-,15+/m0/s1
InChIKeyZUPWBPAJSDRCLZ-ZQDZILKHSA-N
MW274.44 g/mol
LogP3.62
Rot. Bonds2

About (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile

(1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile (PubChem CID 132648547) has the molecular formula C15H22N2OSi and a molecular weight of 274.44 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile
PubChem CID132648547
Molecular FormulaC15H22N2OSi
Molecular Weight274.44 g/mol
Exact Mass274.15
IUPAC Name(1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile
SMILESC[C@]12CC=C[C@@]1(C)[C@H](C#N)C[C@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C15H22N2OSi/c1-13-7-6-8-14(13,2)15(11-17,9-12(13)10-16)18-19(3,4)5/h6-7,12H,8-9H2,1-5H3/t12-,13-,14-,15+/m0/s1
InChIKeyZUPWBPAJSDRCLZ-ZQDZILKHSA-N
XLogP3.62
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3AR,5AR,8AR)-4,4,5A-Trimethyl-1-[(trimethylsilyl)oxy]-1,2,3,3A,4,5,5A,6-octahydrocyclopenta[C]pentalene-1-carbonitrile
CID 13967778

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile?
The IUPAC name of (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile (CID 132648547) is (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile.
What is the SMILES notation for (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile?
The canonical SMILES for (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile is C[C@]12CC=C[C@@]1(C)[C@H](C#N)C[C@]2(C#N)O[Si](C)(C)C.
What is the InChIKey of (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile?
The InChIKey is ZUPWBPAJSDRCLZ-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H22N2OSi/c1-13-7-6-8-14(13,2)15(11-17,9-12(13)10-16)18-19(3,4)5/h6-7,12H,8-9H2,1-5H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile?
(1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile has a molecular weight of 274.44 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aS)-3a,6a-dimethyl-3-trimethylsilyloxy-2,4-dihydro-1H-pentalene-1,3-dicarbonitrile is sourced from PubChem (CID 132648547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).