(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile

C20H33NO3Si — CID 10808725

IUPAC(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCC1(C)CC(=O)[C@]2(C#N)[C@@H](CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)O1
InChIInChI=1S/C20H33NO3Si/c1-17(2,3)25(8,9)24-14-10-16-20(13-21,18(4,5)11-14)15(22)12-19(6,7)23-16/h11,16H,10,12H2,1-9H3/t16-,20-/m1/s1
InChIKeyWKDLDLFXNZQIMH-OXQOHEQNSA-N
MW363.57 g/mol
LogP4.97
Rot. Bonds2

About (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile

(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile (PubChem CID 10808725) has the molecular formula C20H33NO3Si and a molecular weight of 363.57 g/mol. Its IUPAC name is (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
PubChem CID10808725
Molecular FormulaC20H33NO3Si
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCC1(C)CC(=O)[C@]2(C#N)[C@@H](CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)O1
InChIInChI=1S/C20H33NO3Si/c1-17(2,3)25(8,9)24-14-10-16-20(13-21,18(4,5)11-14)15(22)12-19(6,7)23-16/h11,16H,10,12H2,1-9H3/t16-,20-/m1/s1
InChIKeyWKDLDLFXNZQIMH-OXQOHEQNSA-N
XLogP4.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.97
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 (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The IUPAC name of (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile (CID 10808725) is (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.
What is the SMILES notation for (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The canonical SMILES for (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is CC1(C)CC(=O)[C@]2(C#N)[C@@H](CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)O1.
What is the InChIKey of (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The InChIKey is WKDLDLFXNZQIMH-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H33NO3Si/c1-17(2,3)25(8,9)24-14-10-16-20(13-21,18(4,5)11-14)15(22)12-19(6,7)23-16/h11,16H,10,12H2,1-9H3/t16-,20-/m1/s1.
What are the key properties of (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
(4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile has a molecular weight of 363.57 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,5,5-tetramethyl-4-oxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is sourced from PubChem (CID 10808725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).