(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile

C20H37NOSi — CID 70672927

IUPAC(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile
SMILESCC(C)[Si](OC[C@@H]1C2(C#N)CC[C@@]1(C)C2(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H37NOSi/c1-14(2)23(15(3)4,16(5)6)22-12-17-19(9)10-11-20(17,13-21)18(19,7)8/h14-17H,10-12H2,1-9H3/t17-,19+,20?/m0/s1
InChIKeyNITRLICADCAXKR-XRRBNZLQSA-N
MW335.61 g/mol
LogP6.14
Rot. Bonds6

About (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile

(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile (PubChem CID 70672927) has the molecular formula C20H37NOSi and a molecular weight of 335.61 g/mol. Its IUPAC name is (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile.

Molecular Properties

Compound Name(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile
PubChem CID70672927
Molecular FormulaC20H37NOSi
Molecular Weight335.61 g/mol
Exact Mass335.26
IUPAC Name(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile
SMILESCC(C)[Si](OC[C@@H]1C2(C#N)CC[C@@]1(C)C2(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H37NOSi/c1-14(2)23(15(3)4,16(5)6)22-12-17-19(9)10-11-20(17,13-21)18(19,7)8/h14-17H,10-12H2,1-9H3/t17-,19+,20?/m0/s1
InChIKeyNITRLICADCAXKR-XRRBNZLQSA-N
XLogP6.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile?
The IUPAC name of (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile (CID 70672927) is (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile.
What is the SMILES notation for (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile?
The canonical SMILES for (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile is CC(C)[Si](OC[C@@H]1C2(C#N)CC[C@@]1(C)C2(C)C)(C(C)C)C(C)C.
What is the InChIKey of (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile?
The InChIKey is NITRLICADCAXKR-XRRBNZLQSA-N. The full InChI is InChI=1S/C20H37NOSi/c1-14(2)23(15(3)4,16(5)6)22-12-17-19(9)10-11-20(17,13-21)18(19,7)8/h14-17H,10-12H2,1-9H3/t17-,19+,20?/m0/s1.
What are the key properties of (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile?
(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile has a molecular weight of 335.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile is sourced from PubChem (CID 70672927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).