(1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile

C22H28N4OSi — CID 11603551

IUPAC(1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile
SMILESC=C(C)[C@@H]1C[C@@H]2C(C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C22H28N4OSi/c1-14(2)16-9-17-15(3)19(27-28(7,8)20(4,5)6)18(16)22(12-25,13-26)21(17,10-23)11-24/h16-18H,1,9H2,2-8H3/t16-,17+,18-/m0/s1
InChIKeyLJISFWHMEGNYKG-KSZLIROESA-N
MW392.58 g/mol
LogP5.19
Rot. Bonds3

About (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile

(1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile (PubChem CID 11603551) has the molecular formula C22H28N4OSi and a molecular weight of 392.58 g/mol. Its IUPAC name is (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile
PubChem CID11603551
Molecular FormulaC22H28N4OSi
Molecular Weight392.58 g/mol
Exact Mass392.20
IUPAC Name(1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile
SMILESC=C(C)[C@@H]1C[C@@H]2C(C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C22H28N4OSi/c1-14(2)16-9-17-15(3)19(27-28(7,8)20(4,5)6)18(16)22(12-25,13-26)21(17,10-23)11-24/h16-18H,1,9H2,2-8H3/t16-,17+,18-/m0/s1
InChIKeyLJISFWHMEGNYKG-KSZLIROESA-N
XLogP5.19
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile with MolForge

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Related Compounds

tert-butyl-[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
CID 11652059
tert-butyl-dimethyl-[2-[2-methyl-4,5-bis(prop-1-en-2-yl)cyclohexen-1-yl]ethoxy]silane
CID 57332924
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 10542271
(2S)-2-[(1S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylcyclopent-2-en-1-yl]-2-[(1S)-1-hydroxyprop-2-enyl]-5-methylhex-5-enenitrile
CID 122401895
methyl 4-[(1S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-diazo-3-oxobutanoate
CID 102527601
(3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-phenoxycyclohex-4-ene-1,1,2,2-tetracarbonitrile
CID 102001077
(6R)-6-[(1R,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-ylcyclopentyl]oxan-3-one
CID 10569049
(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 101356463
5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 140847786
trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one
CID 11827700
2-[tert-butyl(dimethyl)silyl]oxy-7-prop-1-en-2-ylbicyclo[2.2.1]hept-2-en-7-ol
CID 102565685
1-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1-carbonitrile
CID 67346164

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile?
The IUPAC name of (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile (CID 11603551) is (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile?
The canonical SMILES for (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile is C=C(C)[C@@H]1C[C@@H]2C(C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile?
The InChIKey is LJISFWHMEGNYKG-KSZLIROESA-N. The full InChI is InChI=1S/C22H28N4OSi/c1-14(2)16-9-17-15(3)19(27-28(7,8)20(4,5)6)18(16)22(12-25,13-26)21(17,10-23)11-24/h16-18H,1,9H2,2-8H3/t16-,17+,18-/m0/s1.
What are the key properties of (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile?
(1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile has a molecular weight of 392.58 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-ene-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 11603551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).