2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile

C26H36N2O2Si — CID 44543573

IUPAC2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)[C@H](c1ccccc1)[C@@]1(CO[Si](C)(C)C(C)(C)C)CCCCC1=O
InChIInChI=1S/C26H36N2O2Si/c1-7-16-25(18-27,19-28)23(21-13-9-8-10-14-21)26(17-12-11-15-22(26)29)20-30-31(5,6)24(2,3)4/h7-10,13-14,23H,1,11-12,15-17,20H2,2-6H3/t23-,26+/m0/s1
InChIKeyGXHURQGJPMEEGN-JYFHCDHNSA-N
MW436.67 g/mol
LogP6.53
Rot. Bonds8

About 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile

2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile (PubChem CID 44543573) has the molecular formula C26H36N2O2Si and a molecular weight of 436.67 g/mol. Its IUPAC name is 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile
PubChem CID44543573
Molecular FormulaC26H36N2O2Si
Molecular Weight436.67 g/mol
Exact Mass436.25
IUPAC Name2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)[C@H](c1ccccc1)[C@@]1(CO[Si](C)(C)C(C)(C)C)CCCCC1=O
InChIInChI=1S/C26H36N2O2Si/c1-7-16-25(18-27,19-28)23(21-13-9-8-10-14-21)26(17-12-11-15-22(26)29)20-30-31(5,6)24(2,3)4/h7-10,13-14,23H,1,11-12,15-17,20H2,2-6H3/t23-,26+/m0/s1
InChIKeyGXHURQGJPMEEGN-JYFHCDHNSA-N
XLogP6.53
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile (CID 44543573) is 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)[C@H](c1ccccc1)[C@@]1(CO[Si](C)(C)C(C)(C)C)CCCCC1=O.
What is the InChIKey of 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile?
The InChIKey is GXHURQGJPMEEGN-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H36N2O2Si/c1-7-16-25(18-27,19-28)23(21-13-9-8-10-14-21)26(17-12-11-15-22(26)29)20-30-31(5,6)24(2,3)4/h7-10,13-14,23H,1,11-12,15-17,20H2,2-6H3/t23-,26+/m0/s1.
What are the key properties of 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile?
2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile has a molecular weight of 436.67 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxocyclohexyl]-phenylmethyl]-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 44543573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).