(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile

C21H28N2O2Si — CID 101444834

IUPAC(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile
SMILESCOC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C#N)[C@]1(C#N)c1ccccc1
InChIInChI=1S/C21H28N2O2Si/c1-20(2,3)26(5,6)25-18-12-17(14-22)21(15-23,19(13-18)24-4)16-10-8-7-9-11-16/h7-11,13,17,19H,12H2,1-6H3/t17-,19?,21-/m0/s1
InChIKeyHPPYWCZGCUROQL-YIXKLDTESA-N
MW368.55 g/mol
LogP4.91
Rot. Bonds4

About (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile

(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile (PubChem CID 101444834) has the molecular formula C21H28N2O2Si and a molecular weight of 368.55 g/mol. Its IUPAC name is (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile
PubChem CID101444834
Molecular FormulaC21H28N2O2Si
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile
SMILESCOC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C#N)[C@]1(C#N)c1ccccc1
InChIInChI=1S/C21H28N2O2Si/c1-20(2,3)26(5,6)25-18-12-17(14-22)21(15-23,19(13-18)24-4)16-10-8-7-9-11-16/h7-11,13,17,19H,12H2,1-6H3/t17-,19?,21-/m0/s1
InChIKeyHPPYWCZGCUROQL-YIXKLDTESA-N
XLogP4.91
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile?
The IUPAC name of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile (CID 101444834) is (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile.
What is the SMILES notation for (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile?
The canonical SMILES for (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile is COC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H](C#N)[C@]1(C#N)c1ccccc1.
What is the InChIKey of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile?
The InChIKey is HPPYWCZGCUROQL-YIXKLDTESA-N. The full InChI is InChI=1S/C21H28N2O2Si/c1-20(2,3)26(5,6)25-18-12-17(14-22)21(15-23,19(13-18)24-4)16-10-8-7-9-11-16/h7-11,13,17,19H,12H2,1-6H3/t17-,19?,21-/m0/s1.
What are the key properties of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile?
(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile has a molecular weight of 368.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-phenylcyclohex-4-ene-1,2-dicarbonitrile is sourced from PubChem (CID 101444834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).